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

C17H14N4O3 — CID 108816537

IUPAC(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(N/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O3/c1-12-5-4-6-14(9-12)19-11-13(10-18)17(22)20-15-7-2-3-8-16(15)21(23)24/h2-9,11,19H,1H3,(H,20,22)/b13-11-
InChIKeyHVGUKUDYHLMMCD-QBFSEMIESA-N
MW322.32 g/mol
LogP3.36
Rot. Bonds5

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

(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816537) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816537
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(N/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O3/c1-12-5-4-6-14(9-12)19-11-13(10-18)17(22)20-15-7-2-3-8-16(15)21(23)24/h2-9,11,19H,1H3,(H,20,22)/b13-11-
InChIKeyHVGUKUDYHLMMCD-QBFSEMIESA-N
XLogP3.36
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
CID 108816772
(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(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
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide (CID 108816537) is (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide is Cc1cccc(N/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is HVGUKUDYHLMMCD-QBFSEMIESA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12-5-4-6-14(9-12)19-11-13(10-18)17(22)20-15-7-2-3-8-16(15)21(23)24/h2-9,11,19H,1H3,(H,20,22)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 322.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).