3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid

C13H15N3O4 — CID 104713077

IUPAC3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8(2)10(6-13(17)18)15-11-5-9(7-14)3-4-12(11)16(19)20/h3-5,8,10,15H,6H2,1-2H3,(H,17,18)
InChIKeyYRZGARMWHXSMBZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.38
Rot. Bonds6

About 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid

3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid (PubChem CID 104713077) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
PubChem CID104713077
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)Nc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8(2)10(6-13(17)18)15-11-5-9(7-14)3-4-12(11)16(19)20/h3-5,8,10,15H,6H2,1-2H3,(H,17,18)
InChIKeyYRZGARMWHXSMBZ-UHFFFAOYSA-N
XLogP2.38
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.38
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)-4,4-dimethylpentanoic acid
CID 104713080
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
2-(5-cyano-2-nitroanilino)-N,N-diethylpropanamide
CID 104713833
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
CID 104713069
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid?
The IUPAC name of 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid (CID 104713077) is 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid.
What is the SMILES notation for 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid?
The canonical SMILES for 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid is CC(C)C(CC(=O)O)Nc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid?
The InChIKey is YRZGARMWHXSMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(2)10(6-13(17)18)15-11-5-9(7-14)3-4-12(11)16(19)20/h3-5,8,10,15H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid?
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.38, 6 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-methylpentanoic acid is sourced from PubChem (CID 104713077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).