1-chloro-3-isocyanato-5-nitrobenzene

C7H3ClN2O3 — CID 79002028

IUPAC1-chloro-3-isocyanato-5-nitrobenzene
SMILESO=C=Nc1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H3ClN2O3/c8-5-1-6(9-4-11)3-7(2-5)10(12)13/h1-3H
InChIKeyFMJFWNCAMSBATA-UHFFFAOYSA-N
MW198.57 g/mol
LogP2.22
Rot. Bonds2

About 1-chloro-3-isocyanato-5-nitrobenzene

1-chloro-3-isocyanato-5-nitrobenzene (PubChem CID 79002028) has the molecular formula C7H3ClN2O3 and a molecular weight of 198.57 g/mol. Its IUPAC name is 1-chloro-3-isocyanato-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-isocyanato-5-nitrobenzene
PubChem CID79002028
Molecular FormulaC7H3ClN2O3
Molecular Weight198.57 g/mol
Exact Mass197.98
IUPAC Name1-chloro-3-isocyanato-5-nitrobenzene
SMILESO=C=Nc1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H3ClN2O3/c8-5-1-6(9-4-11)3-7(2-5)10(12)13/h1-3H
InChIKeyFMJFWNCAMSBATA-UHFFFAOYSA-N
XLogP2.22
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.57
LogP ≤ 52.22
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-isocyanato-3-nitro-5-phenylsulfanylbenzene
CID 169355621
1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene
CID 169353754
2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene
CID 21483257
(3-chloro-5-nitrophenyl)phosphonic acid
CID 134986189
3-chloro-5-nitro-N-oxidoaniline
CID 145476773
1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene
CID 171028430
1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene
CID 70976465
1-iodo-2-isocyanato-3-methyl-5-nitrobenzene
CID 169353319
1-(3-chloro-5-nitrophenyl)ethanol
CID 139729439
1,3-dichloro-2-fluoro-5-isocyanatobenzene
CID 19612348
2-bromo-1,3-dichloro-5-isocyanatobenzene
CID 19971301
1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene
CID 87884461

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-isocyanato-5-nitrobenzene?
The IUPAC name of 1-chloro-3-isocyanato-5-nitrobenzene (CID 79002028) is 1-chloro-3-isocyanato-5-nitrobenzene.
What is the SMILES notation for 1-chloro-3-isocyanato-5-nitrobenzene?
The canonical SMILES for 1-chloro-3-isocyanato-5-nitrobenzene is O=C=Nc1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-3-isocyanato-5-nitrobenzene?
The InChIKey is FMJFWNCAMSBATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O3/c8-5-1-6(9-4-11)3-7(2-5)10(12)13/h1-3H.
What are the key properties of 1-chloro-3-isocyanato-5-nitrobenzene?
1-chloro-3-isocyanato-5-nitrobenzene has a molecular weight of 198.57 g/mol, XLogP of 2.22, 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-5-nitrobenzene is sourced from PubChem (CID 79002028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).