carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid

C9H7ClN2O6 — CID 18622058

IUPACcarboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1cccc([N+](=O)[O-])c1Cl)C(=O)O
InChIInChI=1S/C9H7ClN2O6/c10-7-5(2-1-3-6(7)12(17)18)4-11(8(13)14)9(15)16/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyNLFXVBAYQVCBDA-UHFFFAOYSA-N
MW274.62 g/mol
LogP2.41
Rot. Bonds3

About carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid

carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid (PubChem CID 18622058) has the molecular formula C9H7ClN2O6 and a molecular weight of 274.62 g/mol. Its IUPAC name is carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
PubChem CID18622058
Molecular FormulaC9H7ClN2O6
Molecular Weight274.62 g/mol
Exact Mass274.00
IUPAC Namecarboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1cccc([N+](=O)[O-])c1Cl)C(=O)O
InChIInChI=1S/C9H7ClN2O6/c10-7-5(2-1-3-6(7)12(17)18)4-11(8(13)14)9(15)16/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyNLFXVBAYQVCBDA-UHFFFAOYSA-N
XLogP2.41
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.62
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid
CID 22443001
carboxy-[(2-ethoxy-3-nitrophenyl)methyl]carbamic acid
CID 18331393
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
2-chloro-3-nitrobenzoyl bromide
CID 139677086
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
2-chloro-6-nitrobenzoic acid
CID 170923318
azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 174219269
2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115931017

Frequently Asked Questions

What is the IUPAC name of carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid?
The IUPAC name of carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid (CID 18622058) is carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid.
What is the SMILES notation for carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid?
The canonical SMILES for carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid is O=C(O)N(Cc1cccc([N+](=O)[O-])c1Cl)C(=O)O.
What is the InChIKey of carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid?
The InChIKey is NLFXVBAYQVCBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O6/c10-7-5(2-1-3-6(7)12(17)18)4-11(8(13)14)9(15)16/h1-3H,4H2,(H,13,14)(H,15,16).
What are the key properties of carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid?
carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid has a molecular weight of 274.62 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 18622058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).