1-chloro-3-isocyanato-2-methyl-4-nitrobenzene

C8H5ClN2O3 — CID 171030197

IUPAC1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1N=C=O
InChIInChI=1S/C8H5ClN2O3/c1-5-6(9)2-3-7(11(13)14)8(5)10-4-12/h2-3H,1H3
InChIKeySEZWSUGWLUVNNA-UHFFFAOYSA-N
MW212.59 g/mol
LogP2.52
Rot. Bonds2

About 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene

1-chloro-3-isocyanato-2-methyl-4-nitrobenzene (PubChem CID 171030197) has the molecular formula C8H5ClN2O3 and a molecular weight of 212.59 g/mol. Its IUPAC name is 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
PubChem CID171030197
Molecular FormulaC8H5ClN2O3
Molecular Weight212.59 g/mol
Exact Mass212.00
IUPAC Name1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1N=C=O
InChIInChI=1S/C8H5ClN2O3/c1-5-6(9)2-3-7(11(13)14)8(5)10-4-12/h2-3H,1H3
InChIKeySEZWSUGWLUVNNA-UHFFFAOYSA-N
XLogP2.52
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-chloro-4-isocyanato-2-methyl-3-nitrobenzene
CID 171030200
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
1-chloro-2-methyl-3-nitrobenzene
CID 6740
4-isocyanato-5-nitro-2,1,3-benzoxadiazole
CID 169355483
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene
CID 161140943

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene?
The IUPAC name of 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene (CID 171030197) is 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene is Cc1c(Cl)ccc([N+](=O)[O-])c1N=C=O.
What is the InChIKey of 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene?
The InChIKey is SEZWSUGWLUVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3/c1-5-6(9)2-3-7(11(13)14)8(5)10-4-12/h2-3H,1H3.
What are the key properties of 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene?
1-chloro-3-isocyanato-2-methyl-4-nitrobenzene has a molecular weight of 212.59 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanato-2-methyl-4-nitrobenzene is sourced from PubChem (CID 171030197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).