3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid

C13H11ClN2O4S — CID 107190089

IUPAC3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
SMILESCN(Cc1cccs1)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11ClN2O4S/c1-15(7-9-3-2-4-21-9)12-10(13(17)18)5-8(16(19)20)6-11(12)14/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZZANPAOMSOWPBZ-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.64
Rot. Bonds5

About 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid

3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid (PubChem CID 107190089) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
PubChem CID107190089
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
SMILESCN(Cc1cccs1)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11ClN2O4S/c1-15(7-9-3-2-4-21-9)12-10(13(17)18)5-8(16(19)20)6-11(12)14/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZZANPAOMSOWPBZ-UHFFFAOYSA-N
XLogP3.64
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
CID 107167083
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 107112043
N-(2-chloro-4-nitrophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965875
2-chloro-N-cyclopropyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 37484213
2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 107190097
2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 38741321
2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046945
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
6-[methyl(thiophen-2-ylmethyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403637

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid (CID 107190089) is 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid is CN(Cc1cccs1)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid?
The InChIKey is ZZANPAOMSOWPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-15(7-9-3-2-4-21-9)12-10(13(17)18)5-8(16(19)20)6-11(12)14/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid?
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid has a molecular weight of 326.76 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).