(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide

C14H15N5O4 — CID 108816647

IUPAC(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCNC=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c15-8-11(9-16-6-3-7-17-10-20)14(21)18-12-4-1-2-5-13(12)19(22)23/h1-2,4-5,9-10,16H,3,6-7H2,(H,17,20)(H,18,21)/b11-9-
InChIKeyAABVIYDXCWFWJM-LUAWRHEFSA-N
MW317.31 g/mol
LogP0.67
Rot. Bonds9

About (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816647) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816647
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCNC=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c15-8-11(9-16-6-3-7-17-10-20)14(21)18-12-4-1-2-5-13(12)19(22)23/h1-2,4-5,9-10,16H,3,6-7H2,(H,17,20)(H,18,21)/b11-9-
InChIKeyAABVIYDXCWFWJM-LUAWRHEFSA-N
XLogP0.67
TPSA137.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Related Compounds

ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108816744
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816721
(Z)-2-cyano-N-(2-cyanophenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108826845
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816774
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide (CID 108816647) is (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C/NCCCNC=O)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is AABVIYDXCWFWJM-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H15N5O4/c15-8-11(9-16-6-3-7-17-10-20)14(21)18-12-4-1-2-5-13(12)19(22)23/h1-2,4-5,9-10,16H,3,6-7H2,(H,17,20)(H,18,21)/b11-9-.
What are the key properties of (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 317.31 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).