(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide

C18H15ClN4O3 — CID 108853939

IUPAC(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
SMILESCc1cccc(CN/C=C(/C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H15ClN4O3/c1-12-3-2-4-13(7-12)10-21-11-14(9-20)18(24)22-17-8-15(23(25)26)5-6-16(17)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b14-11-
InChIKeyKDVIGTGGSSBAEQ-KAMYIIQDSA-N
MW370.80 g/mol
LogP3.69
Rot. Bonds6

About (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide (PubChem CID 108853939) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
PubChem CID108853939
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
SMILESCc1cccc(CN/C=C(/C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H15ClN4O3/c1-12-3-2-4-13(7-12)10-21-11-14(9-20)18(24)22-17-8-15(23(25)26)5-6-16(17)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b14-11-
InChIKeyKDVIGTGGSSBAEQ-KAMYIIQDSA-N
XLogP3.69
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.69
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-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide
CID 108853936
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108853876
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108853952
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852626
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108853900
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853567

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide (CID 108853939) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide is Cc1cccc(CN/C=C(/C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
The InChIKey is KDVIGTGGSSBAEQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-12-3-2-4-13(7-12)10-21-11-14(9-20)18(24)22-17-8-15(23(25)26)5-6-16(17)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b14-11-.
What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide?
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide has a molecular weight of 370.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108853939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).