(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate

C18H12ClN3O4 — CID 13176915

IUPAC(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc2c1
InChIInChI=1S/C18H12ClN3O4/c19-16-9-13(22(24)25)4-6-15(16)18(23)26-14-5-3-10-7-12(17(20)21)2-1-11(10)8-14/h1-9H,(H3,20,21)
InChIKeyMOMXGRUCILVKOZ-UHFFFAOYSA-N
MW369.76 g/mol
LogP3.90
Rot. Bonds4

About (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate

(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate (PubChem CID 13176915) has the molecular formula C18H12ClN3O4 and a molecular weight of 369.76 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
PubChem CID13176915
Molecular FormulaC18H12ClN3O4
Molecular Weight369.76 g/mol
Exact Mass369.05
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc2c1
InChIInChI=1S/C18H12ClN3O4/c19-16-9-13(22(24)25)4-6-15(16)18(23)26-14-5-3-10-7-12(17(20)21)2-1-11(10)8-14/h1-9H,(H3,20,21)
InChIKeyMOMXGRUCILVKOZ-UHFFFAOYSA-N
XLogP3.90
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
(3-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 7913748
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate
CID 8879934
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate (CID 13176915) is (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate?
The InChIKey is MOMXGRUCILVKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4/c19-16-9-13(22(24)25)4-6-15(16)18(23)26-14-5-3-10-7-12(17(20)21)2-1-11(10)8-14/h1-9H,(H3,20,21).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate?
(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate has a molecular weight of 369.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 13176915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).