3-(3-cyano-2-nitroanilino)pentanoic acid

C12H13N3O4 — CID 104717412

IUPAC3-(3-cyano-2-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-9(6-11(16)17)14-10-5-3-4-8(7-13)12(10)15(18)19/h3-5,9,14H,2,6H2,1H3,(H,16,17)
InChIKeyWWNBKQXZAAFQKQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.13
Rot. Bonds6

About 3-(3-cyano-2-nitroanilino)pentanoic acid

3-(3-cyano-2-nitroanilino)pentanoic acid (PubChem CID 104717412) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(3-cyano-2-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name3-(3-cyano-2-nitroanilino)pentanoic acid
PubChem CID104717412
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-(3-cyano-2-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-9(6-11(16)17)14-10-5-3-4-8(7-13)12(10)15(18)19/h3-5,9,14H,2,6H2,1H3,(H,16,17)
InChIKeyWWNBKQXZAAFQKQ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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

2-nitro-3-(1-phenylpropylamino)benzonitrile
CID 104717837
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
3-(2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 113496799
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
CID 104718036
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-nitroanilino)pentanoic acid?
The IUPAC name of 3-(3-cyano-2-nitroanilino)pentanoic acid (CID 104717412) is 3-(3-cyano-2-nitroanilino)pentanoic acid.
What is the SMILES notation for 3-(3-cyano-2-nitroanilino)pentanoic acid?
The canonical SMILES for 3-(3-cyano-2-nitroanilino)pentanoic acid is CCC(CC(=O)O)Nc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-cyano-2-nitroanilino)pentanoic acid?
The InChIKey is WWNBKQXZAAFQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-9(6-11(16)17)14-10-5-3-4-8(7-13)12(10)15(18)19/h3-5,9,14H,2,6H2,1H3,(H,16,17).
What are the key properties of 3-(3-cyano-2-nitroanilino)pentanoic acid?
3-(3-cyano-2-nitroanilino)pentanoic acid has a molecular weight of 263.25 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-nitroanilino)pentanoic acid is sourced from PubChem (CID 104717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).