(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide

C17H13ClN4O3 — CID 108823509

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3/c1-11-13(18)5-4-7-14(11)21-17(23)12(9-19)10-20-15-6-2-3-8-16(15)22(24)25/h2-8,10,20H,1H3,(H,21,23)/b12-10-
InChIKeyNBICPHGDMHPMSU-BENRWUELSA-N
MW356.77 g/mol
LogP4.01
Rot. Bonds5

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide (PubChem CID 108823509) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
PubChem CID108823509
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3/c1-11-13(18)5-4-7-14(11)21-17(23)12(9-19)10-20-15-6-2-3-8-16(15)22(24)25/h2-8,10,20H,1H3,(H,21,23)/b12-10-
InChIKeyNBICPHGDMHPMSU-BENRWUELSA-N
XLogP4.01
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.01
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)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108823764
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide (CID 108823509) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The InChIKey is NBICPHGDMHPMSU-BENRWUELSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-11-13(18)5-4-7-14(11)21-17(23)12(9-19)10-20-15-6-2-3-8-16(15)22(24)25/h2-8,10,20H,1H3,(H,21,23)/b12-10-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide has a molecular weight of 356.77 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108823509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).