4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid

C14H14N4O5 — CID 108845787

IUPAC4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCCC(=O)O
InChIInChI=1S/C14H14N4O5/c15-8-10(14(21)16-7-3-6-13(19)20)9-17-11-4-1-2-5-12(11)18(22)23/h1-2,4-5,9,17H,3,6-7H2,(H,16,21)(H,19,20)/b10-9-
InChIKeyBRQDZDQMMLAINB-KTKRTIGZSA-N
MW318.29 g/mol
LogP1.40
Rot. Bonds8

About 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid (PubChem CID 108845787) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
PubChem CID108845787
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCCC(=O)O
InChIInChI=1S/C14H14N4O5/c15-8-10(14(21)16-7-3-6-13(19)20)9-17-11-4-1-2-5-12(11)18(22)23/h1-2,4-5,9,17H,3,6-7H2,(H,16,21)(H,19,20)/b10-9-
InChIKeyBRQDZDQMMLAINB-KTKRTIGZSA-N
XLogP1.40
TPSA145.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863621
4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845815
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845414
3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817690
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108854010
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
CID 5375664

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid (CID 108845787) is 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid is N#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid?
The InChIKey is BRQDZDQMMLAINB-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H14N4O5/c15-8-10(14(21)16-7-3-6-13(19)20)9-17-11-4-1-2-5-12(11)18(22)23/h1-2,4-5,9,17H,3,6-7H2,(H,16,21)(H,19,20)/b10-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid has a molecular weight of 318.29 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).