3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid

C13H17ClN2O4 — CID 107191220

IUPAC3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
SMILESCCCC(C)(C)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-4-5-13(2,3)15-11-9(12(17)18)6-8(16(19)20)7-10(11)14/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyGGRVHJXJYWMURX-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.94
Rot. Bonds6

About 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid

3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid (PubChem CID 107191220) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
PubChem CID107191220
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
SMILESCCCC(C)(C)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-4-5-13(2,3)15-11-9(12(17)18)6-8(16(19)20)7-10(11)14/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyGGRVHJXJYWMURX-UHFFFAOYSA-N
XLogP3.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.94
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

3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
CID 106290754
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107191272
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid (CID 107191220) is 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid is CCCC(C)(C)Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid?
The InChIKey is GGRVHJXJYWMURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-4-5-13(2,3)15-11-9(12(17)18)6-8(16(19)20)7-10(11)14/h6-7,15H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid?
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid has a molecular weight of 300.74 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 107191220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).