3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid

C11H13ClN2O4 — CID 115469389

IUPAC3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-11(2,6-10(15)16)13-8-5-7(12)3-4-9(8)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyNRDYZYYDYFEMCL-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.91
Rot. Bonds5

About 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid

3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid (PubChem CID 115469389) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid
PubChem CID115469389
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-11(2,6-10(15)16)13-8-5-7(12)3-4-9(8)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyNRDYZYYDYFEMCL-UHFFFAOYSA-N
XLogP2.91
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.91
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

5-chloro-N-(1-methoxy-2-methylpropan-2-yl)-2-nitroaniline
CID 22922509
3-(5-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185345
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 64700007
5-(5-chloro-2-nitroanilino)hexanoic acid
CID 82846242
(5-chloro-2-nitrophenyl)sulfamic acid
CID 11842973
3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
CID 114897912
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83112560

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid?
The IUPAC name of 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid (CID 115469389) is 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid is CC(C)(CC(=O)O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid?
The InChIKey is NRDYZYYDYFEMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-11(2,6-10(15)16)13-8-5-7(12)3-4-9(8)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid?
3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid has a molecular weight of 272.69 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 115469389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).