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

C18H15ClN4O4 — CID 108853876

IUPAC(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
SMILESCOc1ccccc1CN/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c1-27-17-5-3-2-4-12(17)10-21-11-13(9-20)18(24)22-16-8-14(23(25)26)6-7-15(16)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b13-11-
InChIKeyXFVDOFIMUIHNIQ-QBFSEMIESA-N
MW386.80 g/mol
LogP3.39
Rot. Bonds7

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

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide (PubChem CID 108853876) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
PubChem CID108853876
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
SMILESCOc1ccccc1CN/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c1-27-17-5-3-2-4-12(17)10-21-11-13(9-20)18(24)22-16-8-14(23(25)26)6-7-15(16)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b13-11-
InChIKeyXFVDOFIMUIHNIQ-QBFSEMIESA-N
XLogP3.39
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-methoxyphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853130
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108853939
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide
CID 108853936
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108860546
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852916
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(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-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108853627
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide (CID 108853876) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide is COc1ccccc1CN/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide?
The InChIKey is XFVDOFIMUIHNIQ-QBFSEMIESA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-27-17-5-3-2-4-12(17)10-21-11-13(9-20)18(24)22-16-8-14(23(25)26)6-7-15(16)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b13-11-.
What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide?
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide has a molecular weight of 386.80 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108853876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).