3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid

C11H11ClN2O4 — CID 107191376

IUPAC3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
SMILESC=C(C)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H11ClN2O4/c1-6(2)5-13-10-8(11(15)16)3-7(14(17)18)4-9(10)12/h3-4,13H,1,5H2,2H3,(H,15,16)
InChIKeyVNGISJOTOCYZFU-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.93
Rot. Bonds5

About 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid

3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid (PubChem CID 107191376) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
PubChem CID107191376
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
SMILESC=C(C)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H11ClN2O4/c1-6(2)5-13-10-8(11(15)16)3-7(14(17)18)4-9(10)12/h3-4,13H,1,5H2,2H3,(H,15,16)
InChIKeyVNGISJOTOCYZFU-UHFFFAOYSA-N
XLogP2.93
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
CID 106891675
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid (CID 107191376) is 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid is C=C(C)CNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid?
The InChIKey is VNGISJOTOCYZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-6(2)5-13-10-8(11(15)16)3-7(14(17)18)4-9(10)12/h3-4,13H,1,5H2,2H3,(H,15,16).
What are the key properties of 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid?
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid has a molecular weight of 270.67 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 107191376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).