1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea

C13H12BrN3O2 — CID 86044541

IUPAC1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea
SMILESCCNC(=O)NC=C(C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O2/c1-2-16-13(19)17-8-10(7-15)12(18)9-3-5-11(14)6-4-9/h3-6,8H,2H2,1H3,(H2,16,17,19)
InChIKeyCRUPDRAXBHJGKH-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.36
Rot. Bonds4

About 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea

1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea (PubChem CID 86044541) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea
PubChem CID86044541
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea
SMILESCCNC(=O)NC=C(C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O2/c1-2-16-13(19)17-8-10(7-15)12(18)9-3-5-11(14)6-4-9/h3-6,8H,2H2,1H3,(H2,16,17,19)
InChIKeyCRUPDRAXBHJGKH-UHFFFAOYSA-N
XLogP2.36
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.36
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

1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea
CID 86044549
1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea
CID 86044533
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea
CID 15365155
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
ethyl 3-[[[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-methylsulfanylmethylidene]amino]-2-cyanoprop-2-enoate
CID 3744294
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea?
The IUPAC name of 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea (CID 86044541) is 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea.
What is the SMILES notation for 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea?
The canonical SMILES for 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea is CCNC(=O)NC=C(C#N)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea?
The InChIKey is CRUPDRAXBHJGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-2-16-13(19)17-8-10(7-15)12(18)9-3-5-11(14)6-4-9/h3-6,8H,2H2,1H3,(H2,16,17,19).
What are the key properties of 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea?
1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea has a molecular weight of 322.16 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea is sourced from PubChem (CID 86044541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).