(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide

C12H12BrClN4O — CID 108854337

IUPAC(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc(Br)ccn1)C(=O)NCCCCl
InChIInChI=1S/C12H12BrClN4O/c13-10-2-5-16-11(6-10)18-8-9(7-15)12(19)17-4-1-3-14/h2,5-6,8H,1,3-4H2,(H,16,18)(H,17,19)/b9-8-
InChIKeyDQQLVGBAWQOHKG-HJWRWDBZSA-N
MW343.61 g/mol
LogP2.41
Rot. Bonds6

About (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide

(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide (PubChem CID 108854337) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
PubChem CID108854337
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC Name(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc(Br)ccn1)C(=O)NCCCCl
InChIInChI=1S/C12H12BrClN4O/c13-10-2-5-16-11(6-10)18-8-9(7-15)12(19)17-4-1-3-14/h2,5-6,8H,1,3-4H2,(H,16,18)(H,17,19)/b9-8-
InChIKeyDQQLVGBAWQOHKG-HJWRWDBZSA-N
XLogP2.41
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833533
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836498
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836870
(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108856948
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857694
ethyl 4-[[(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824236
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849871
(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108854010
(Z)-N-(3-chloropropyl)-2-cyano-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108854229
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108833159
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854228

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide (CID 108854337) is (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1cc(Br)ccn1)C(=O)NCCCCl.
What is the InChIKey of (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
The InChIKey is DQQLVGBAWQOHKG-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c13-10-2-5-16-11(6-10)18-8-9(7-15)12(19)17-4-1-3-14/h2,5-6,8H,1,3-4H2,(H,16,18)(H,17,19)/b9-8-.
What are the key properties of (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide?
(Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide has a molecular weight of 343.61 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-bromo-2-pyridinyl)amino]-N-(3-chloropropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).