(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide

C17H13ClN4O4 — CID 108827707

IUPAC(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O4/c1-26-16-7-2-12(18)8-15(16)21-17(23)11(9-19)10-20-13-3-5-14(6-4-13)22(24)25/h2-8,10,20H,1H3,(H,21,23)/b11-10-
InChIKeyAVHACVWPOADBEG-KHPPLWFESA-N
MW372.77 g/mol
LogP3.71
Rot. Bonds6

About (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide

(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide (PubChem CID 108827707) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
PubChem CID108827707
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O4/c1-26-16-7-2-12(18)8-15(16)21-17(23)11(9-19)10-20-13-3-5-14(6-4-13)22(24)25/h2-8,10,20H,1H3,(H,21,23)/b11-10-
InChIKeyAVHACVWPOADBEG-KHPPLWFESA-N
XLogP3.71
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.71
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)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108827677
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108827922
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827840
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108850362
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide (CID 108827707) is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide?
The InChIKey is AVHACVWPOADBEG-KHPPLWFESA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-26-16-7-2-12(18)8-15(16)21-17(23)11(9-19)10-20-13-3-5-14(6-4-13)22(24)25/h2-8,10,20H,1H3,(H,21,23)/b11-10-.
What are the key properties of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide?
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide has a molecular weight of 372.77 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108827707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).