4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid

C12H12Cl2N2O5 — CID 107186494

IUPAC4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N2O5/c1-6(12(18)19)2-3-15-11(17)8-4-7(16(20)21)5-9(13)10(8)14/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyQTKYUXYOTGWLCX-UHFFFAOYSA-N
MW335.14 g/mol
LogP2.74
Rot. Bonds6

About 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid

4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 107186494) has the molecular formula C12H12Cl2N2O5 and a molecular weight of 335.14 g/mol. Its IUPAC name is 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
PubChem CID107186494
Molecular FormulaC12H12Cl2N2O5
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Name4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N2O5/c1-6(12(18)19)2-3-15-11(17)8-4-7(16(20)21)5-9(13)10(8)14/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyQTKYUXYOTGWLCX-UHFFFAOYSA-N
XLogP2.74
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.74
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

N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid (CID 107186494) is 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is QTKYUXYOTGWLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O5/c1-6(12(18)19)2-3-15-11(17)8-4-7(16(20)21)5-9(13)10(8)14/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid?
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 335.14 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 107186494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).