(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide

C18H13N5O4 — CID 108826587

IUPAC(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H13N5O4/c1-27-17-8-14(23(25)26)6-7-16(17)21-11-13(10-20)18(24)22-15-5-3-2-4-12(15)9-19/h2-8,11,21H,1H3,(H,22,24)/b13-11-
InChIKeyWHMFZQYLCOJUDF-QBFSEMIESA-N
MW363.33 g/mol
LogP2.93
Rot. Bonds6

About (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide

(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide (PubChem CID 108826587) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
PubChem CID108826587
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H13N5O4/c1-27-17-8-14(23(25)26)6-7-16(17)21-11-13(10-20)18(24)22-15-5-3-2-4-12(15)9-19/h2-8,11,21H,1H3,(H,22,24)/b13-11-
InChIKeyWHMFZQYLCOJUDF-QBFSEMIESA-N
XLogP2.93
TPSA141.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849614
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824918
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide (CID 108826587) is (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
The InChIKey is WHMFZQYLCOJUDF-QBFSEMIESA-N. The full InChI is InChI=1S/C18H13N5O4/c1-27-17-8-14(23(25)26)6-7-16(17)21-11-13(10-20)18(24)22-15-5-3-2-4-12(15)9-19/h2-8,11,21H,1H3,(H,22,24)/b13-11-.
What are the key properties of (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide?
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide has a molecular weight of 363.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108826587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).