3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid

C12H9ClN2O4S — CID 115542498

IUPAC3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4S/c13-10-5-4-7(20-10)6-14-9-3-1-2-8(12(16)17)11(9)15(18)19/h1-5,14H,6H2,(H,16,17)
InChIKeyZCMQFSPMVUJHED-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.62
Rot. Bonds5

About 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid

3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid (PubChem CID 115542498) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
PubChem CID115542498
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4S/c13-10-5-4-7(20-10)6-14-9-3-1-2-8(12(16)17)11(9)15(18)19/h1-5,14H,6H2,(H,16,17)
InChIKeyZCMQFSPMVUJHED-UHFFFAOYSA-N
XLogP3.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.62
H-Bond Donors ≤ 52
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

2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
CID 114888267
3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 115542302
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 106015222
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 80908185
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310767

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid (CID 115542498) is 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid is O=C(O)c1cccc(NCc2ccc(Cl)s2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid?
The InChIKey is ZCMQFSPMVUJHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-10-5-4-7(20-10)6-14-9-3-1-2-8(12(16)17)11(9)15(18)19/h1-5,14H,6H2,(H,16,17).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid?
3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid has a molecular weight of 312.73 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).