2-(3-cyano-4-nitroanilino)butanedioic acid

C11H9N3O6 — CID 115499965

IUPAC2-(3-cyano-4-nitroanilino)butanedioic acid
SMILESN#Cc1cc(NC(CC(=O)O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O6/c12-5-6-3-7(1-2-9(6)14(19)20)13-8(11(17)18)4-10(15)16/h1-3,8,13H,4H2,(H,15,16)(H,17,18)
InChIKeyCLRFXXZPBPKEHG-UHFFFAOYSA-N
MW279.21 g/mol
LogP0.81
Rot. Bonds6

About 2-(3-cyano-4-nitroanilino)butanedioic acid

2-(3-cyano-4-nitroanilino)butanedioic acid (PubChem CID 115499965) has the molecular formula C11H9N3O6 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-(3-cyano-4-nitroanilino)butanedioic acid.

Molecular Properties

Compound Name2-(3-cyano-4-nitroanilino)butanedioic acid
PubChem CID115499965
Molecular FormulaC11H9N3O6
Molecular Weight279.21 g/mol
Exact Mass279.05
IUPAC Name2-(3-cyano-4-nitroanilino)butanedioic acid
SMILESN#Cc1cc(NC(CC(=O)O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O6/c12-5-6-3-7(1-2-9(6)14(19)20)13-8(11(17)18)4-10(15)16/h1-3,8,13H,4H2,(H,15,16)(H,17,18)
InChIKeyCLRFXXZPBPKEHG-UHFFFAOYSA-N
XLogP0.81
TPSA153.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
CID 122142995
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
(2S)-2-(2-cyanoanilino)butanedioic acid
CID 70229683
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-nitroanilino)butanedioic acid?
The IUPAC name of 2-(3-cyano-4-nitroanilino)butanedioic acid (CID 115499965) is 2-(3-cyano-4-nitroanilino)butanedioic acid.
What is the SMILES notation for 2-(3-cyano-4-nitroanilino)butanedioic acid?
The canonical SMILES for 2-(3-cyano-4-nitroanilino)butanedioic acid is N#Cc1cc(NC(CC(=O)O)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-4-nitroanilino)butanedioic acid?
The InChIKey is CLRFXXZPBPKEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6/c12-5-6-3-7(1-2-9(6)14(19)20)13-8(11(17)18)4-10(15)16/h1-3,8,13H,4H2,(H,15,16)(H,17,18).
What are the key properties of 2-(3-cyano-4-nitroanilino)butanedioic acid?
2-(3-cyano-4-nitroanilino)butanedioic acid has a molecular weight of 279.21 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-nitroanilino)butanedioic acid is sourced from PubChem (CID 115499965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).