4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid

C12H13N3O4 — CID 80539410

IUPAC4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(C#N)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13N3O4/c1-8(12(16)17)4-5-14-10-3-2-9(7-13)6-11(10)15(18)19/h2-3,6,8,14H,4-5H2,1H3,(H,16,17)
InChIKeyNDSGAHJSYFTUEZ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.99
Rot. Bonds6

About 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid

4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid (PubChem CID 80539410) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
PubChem CID80539410
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(C#N)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13N3O4/c1-8(12(16)17)4-5-14-10-3-2-9(7-13)6-11(10)15(18)19/h2-3,6,8,14H,4-5H2,1H3,(H,16,17)
InChIKeyNDSGAHJSYFTUEZ-UHFFFAOYSA-N
XLogP1.99
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.99
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

4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid (CID 80539410) is 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid is CC(CCNc1ccc(C#N)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid?
The InChIKey is NDSGAHJSYFTUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8(12(16)17)4-5-14-10-3-2-9(7-13)6-11(10)15(18)19/h2-3,6,8,14H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid?
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 80539410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).