3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid

C13H11ClN2O4S — CID 82768998

IUPAC3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H11ClN2O4S/c1-7(11-4-5-12(14)21-11)15-9-6-8(13(17)18)2-3-10(9)16(19)20/h2-7,15H,1H3,(H,17,18)
InChIKeyNMNWEPYQRVRRLZ-UHFFFAOYSA-N
MW326.76 g/mol
LogP4.18
Rot. Bonds5

About 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid

3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid (PubChem CID 82768998) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
PubChem CID82768998
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H11ClN2O4S/c1-7(11-4-5-12(14)21-11)15-9-6-8(13(17)18)2-3-10(9)16(19)20/h2-7,15H,1H3,(H,17,18)
InChIKeyNMNWEPYQRVRRLZ-UHFFFAOYSA-N
XLogP4.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 54.18
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

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83267989
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43714756
3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-nitrobenzoic acid
CID 82784729
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
CID 61041246
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-methoxybenzamide
CID 43735355
2-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80804116
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-nitro-1H-pyrazol-4-amine
CID 54954319

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid (CID 82768998) is 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid is CC(Nc1cc(C(=O)O)ccc1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid?
The InChIKey is NMNWEPYQRVRRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-7(11-4-5-12(14)21-11)15-9-6-8(13(17)18)2-3-10(9)16(19)20/h2-7,15H,1H3,(H,17,18).
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid?
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid has a molecular weight of 326.76 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82768998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).