3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid

C14H17N3O4 — CID 104713080

IUPAC3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-14(2,3)12(7-13(18)19)16-10-6-9(8-15)4-5-11(10)17(20)21/h4-6,12,16H,7H2,1-3H3,(H,18,19)
InChIKeyCPANKDVZGPKOSC-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.77
Rot. Bonds5

About 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid

3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid (PubChem CID 104713080) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
PubChem CID104713080
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-14(2,3)12(7-13(18)19)16-10-6-9(8-15)4-5-11(10)17(20)21/h4-6,12,16H,7H2,1-3H3,(H,18,19)
InChIKeyCPANKDVZGPKOSC-UHFFFAOYSA-N
XLogP2.77
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.77
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

3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
CID 175423902
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
CID 104713069
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
CID 104713016
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
2-(5-cyano-2-nitroanilino)-N,N-diethylpropanamide
CID 104713833
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 156771557

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid?
The IUPAC name of 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid (CID 104713080) is 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)Nc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid?
The InChIKey is CPANKDVZGPKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(2,3)12(7-13(18)19)16-10-6-9(8-15)4-5-11(10)17(20)21/h4-6,12,16H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid?
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid has a molecular weight of 291.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 104713080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).