(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide

C10H7N3O3 — CID 736695

IUPAC(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C10H7N3O3/c11-6-8(10(12)14)5-7-1-3-9(4-2-7)13(15)16/h1-5H,(H2,12,14)/b8-5+
InChIKeyVIDRAZPPCGWQKU-VMPITWQZSA-N
MW217.18 g/mol
LogP0.99
Rot. Bonds3

About (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 736695) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
PubChem CID736695
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C10H7N3O3/c11-6-8(10(12)14)5-7-1-3-9(4-2-7)13(15)16/h1-5H,(H2,12,14)/b8-5+
InChIKeyVIDRAZPPCGWQKU-VMPITWQZSA-N
XLogP0.99
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
(E)-2-cyano-3-(4-iodophenyl)prop-2-enamide
CID 843298
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
(E)-2-cyano-N-morpholin-4-yl-3-(4-nitrophenyl)prop-2-enamide
CID 10447631
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-2-cyano-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 57390634
(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 21204807
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide (CID 736695) is (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VIDRAZPPCGWQKU-VMPITWQZSA-N. The full InChI is InChI=1S/C10H7N3O3/c11-6-8(10(12)14)5-7-1-3-9(4-2-7)13(15)16/h1-5H,(H2,12,14)/b8-5+.
What are the key properties of (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 217.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 736695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).