1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol

C9H12ClNO5 — CID 174813767

IUPAC1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
SMILESCO.COc1cc([N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C8H8ClNO4.CH4O/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9;1-2/h3-4H,1-2H3;2H,1H3
InChIKeyNXKCDOCOPWVFRP-UHFFFAOYSA-N
MW249.65 g/mol
LogP1.87
Rot. Bonds3

About 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol

1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol (PubChem CID 174813767) has the molecular formula C9H12ClNO5 and a molecular weight of 249.65 g/mol. Its IUPAC name is 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol.

Molecular Properties

Compound Name1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
PubChem CID174813767
Molecular FormulaC9H12ClNO5
Molecular Weight249.65 g/mol
Exact Mass249.04
IUPAC Name1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
SMILESCO.COc1cc([N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C8H8ClNO4.CH4O/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9;1-2/h3-4H,1-2H3;2H,1H3
InChIKeyNXKCDOCOPWVFRP-UHFFFAOYSA-N
XLogP1.87
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
2-(2-chloro-5-methoxy-4-nitrophenyl)ethanol
CID 67469173
2-[(5-chloro-4-methoxy-2-nitrophenoxy)methyl]-5,5-dimethylhex-1-en-3-one
CID 172547295
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
CID 130271092
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin
CID 165072358

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol?
The IUPAC name of 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol (CID 174813767) is 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol.
What is the SMILES notation for 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol?
The canonical SMILES for 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol is CO.COc1cc([N+](=O)[O-])c(OC)cc1Cl.
What is the InChIKey of 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol?
The InChIKey is NXKCDOCOPWVFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4.CH4O/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9;1-2/h3-4H,1-2H3;2H,1H3.
What are the key properties of 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol?
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol has a molecular weight of 249.65 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol is sourced from PubChem (CID 174813767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).