1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol

C32H32Cl4N4O9 — CID 167640282

IUPAC1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol
SMILESCOc1cc(C)c(Cl)cc1N.COc1cc(C)c(Cl)cc1N=C=O.COc1cc(C)c(Cl)cc1[N+](=O)[O-].Cc1cc(O)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClNO2.C8H8ClNO3.C8H10ClNO.C7H6ClNO3/c1-6-3-9(13-2)8(11-5-12)4-7(6)10;1-5-3-8(13-2)7(10(11)12)4-6(5)9;1-5-3-8(11-2)7(10)4-6(5)9;1-4-2-7(10)6(9(11)12)3-5(4)8/h2*3-4H,1-2H3;3-4H,10H2,1-2H3;2-3,10H,1H3
InChIKeyPBNBWFVVIXGQFB-UHFFFAOYSA-N
MW758.44 g/mol
LogP9.69
Rot. Bonds6

About 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol

1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol (PubChem CID 167640282) has the molecular formula C32H32Cl4N4O9 and a molecular weight of 758.44 g/mol. Its IUPAC name is 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol.

Molecular Properties

Compound Name1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol
PubChem CID167640282
Molecular FormulaC32H32Cl4N4O9
Molecular Weight758.44 g/mol
Exact Mass756.09
IUPAC Name1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol
SMILESCOc1cc(C)c(Cl)cc1N.COc1cc(C)c(Cl)cc1N=C=O.COc1cc(C)c(Cl)cc1[N+](=O)[O-].Cc1cc(O)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClNO2.C8H8ClNO3.C8H10ClNO.C7H6ClNO3/c1-6-3-9(13-2)8(11-5-12)4-7(6)10;1-5-3-8(13-2)7(10(11)12)4-6(5)9;1-5-3-8(11-2)7(10)4-6(5)9;1-4-2-7(10)6(9(11)12)3-5(4)8/h2*3-4H,1-2H3;3-4H,10H2,1-2H3;2-3,10H,1H3
InChIKeyPBNBWFVVIXGQFB-UHFFFAOYSA-N
XLogP9.69
TPSA189.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.44
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-4-methylaniline;4-chloro-5-methyl-2-nitrophenol
CID 160662548
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline
CID 87659403
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
(5-chloro-2-methoxy-4-methylphenyl)-methoxy-oxoazanium
CID 142513053
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
2-(2-chloro-5-methoxy-4-nitrophenyl)ethanol
CID 67469173
4-chloro-2-methoxy-5-methylaniline;ethane
CID 143790774
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
2-isocyanato-4-methyl-6-nitrophenol
CID 169354691
2-amino-5-methyl-4-nitrophenol
CID 12781867
2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]aniline
CID 18987570

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol?
The IUPAC name of 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol (CID 167640282) is 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol.
What is the SMILES notation for 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol?
The canonical SMILES for 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol is COc1cc(C)c(Cl)cc1N.COc1cc(C)c(Cl)cc1N=C=O.COc1cc(C)c(Cl)cc1[N+](=O)[O-].Cc1cc(O)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol?
The InChIKey is PBNBWFVVIXGQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2.C8H8ClNO3.C8H10ClNO.C7H6ClNO3/c1-6-3-9(13-2)8(11-5-12)4-7(6)10;1-5-3-8(13-2)7(10(11)12)4-6(5)9;1-5-3-8(11-2)7(10)4-6(5)9;1-4-2-7(10)6(9(11)12)3-5(4)8/h2*3-4H,1-2H3;3-4H,10H2,1-2H3;2-3,10H,1H3.
What are the key properties of 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol?
1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol has a molecular weight of 758.44 g/mol, XLogP of 9.69, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-isocyanato-4-methoxy-2-methylbenzene;5-chloro-2-methoxy-4-methylaniline;1-chloro-4-methoxy-2-methyl-5-nitrobenzene;4-chloro-5-methyl-2-nitrophenol is sourced from PubChem (CID 167640282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).