(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

C17H13BrClN3O2 — CID 108827840

IUPAC(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C17H13BrClN3O2/c1-24-16-6-5-13(19)8-15(16)22-17(23)11(9-20)10-21-14-4-2-3-12(18)7-14/h2-8,10,21H,1H3,(H,22,23)/b11-10-
InChIKeyQTDLQWLIDUPSBU-KHPPLWFESA-N
MW406.67 g/mol
LogP4.57
Rot. Bonds5

About (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108827840) has the molecular formula C17H13BrClN3O2 and a molecular weight of 406.67 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108827840
Molecular FormulaC17H13BrClN3O2
Molecular Weight406.67 g/mol
Exact Mass404.99
IUPAC Name(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C17H13BrClN3O2/c1-24-16-6-5-13(19)8-15(16)22-17(23)11(9-20)10-21-14-4-2-3-12(18)7-14/h2-8,10,21H,1H3,(H,22,23)/b11-10-
InChIKeyQTDLQWLIDUPSBU-KHPPLWFESA-N
XLogP4.57
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821129
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(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-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858489
(Z)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108827707
(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-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108827677

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108827840) is (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1.
What is the InChIKey of (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is QTDLQWLIDUPSBU-KHPPLWFESA-N. The full InChI is InChI=1S/C17H13BrClN3O2/c1-24-16-6-5-13(19)8-15(16)22-17(23)11(9-20)10-21-14-4-2-3-12(18)7-14/h2-8,10,21H,1H3,(H,22,23)/b11-10-.
What are the key properties of (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 406.67 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108827840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).