(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide

C13H14BrN3O — CID 108820383

IUPAC(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-2-6-16-13(18)10(8-15)9-17-12-5-3-4-11(14)7-12/h3-5,7,9,17H,2,6H2,1H3,(H,16,18)/b10-9-
InChIKeyDXKLQAIBDAABEK-KTKRTIGZSA-N
MW308.18 g/mol
LogP2.79
Rot. Bonds5

About (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide

(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide (PubChem CID 108820383) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
PubChem CID108820383
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-2-6-16-13(18)10(8-15)9-17-12-5-3-4-11(14)7-12/h3-5,7,9,17H,2,6H2,1H3,(H,16,18)/b10-9-
InChIKeyDXKLQAIBDAABEK-KTKRTIGZSA-N
XLogP2.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
CID 4667950
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
CID 108820496
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820406
(Z)-3-(3-bromoanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863478
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
(Z)-2-cyano-3-(4-phenoxyanilino)-N-propylprop-2-enamide
CID 108820241
methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
CID 17222770

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide (CID 108820383) is (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\Nc1cccc(Br)c1.
What is the InChIKey of (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide?
The InChIKey is DXKLQAIBDAABEK-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-6-16-13(18)10(8-15)9-17-12-5-3-4-11(14)7-12/h3-5,7,9,17H,2,6H2,1H3,(H,16,18)/b10-9-.
What are the key properties of (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide?
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide has a molecular weight of 308.18 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 108820383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).