1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one

C16H13BrN2O3 — CID 2849249

IUPAC1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
SMILESCc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3/c1-11-10-14(19(21)22)6-7-15(11)18-9-8-16(20)12-2-4-13(17)5-3-12/h2-10,18H,1H3
InChIKeyHCIAOUZUMPOVPN-UHFFFAOYSA-N
MW361.20 g/mol
LogP4.47
Rot. Bonds5

About 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one

1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one (PubChem CID 2849249) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
PubChem CID2849249
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
SMILESCc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O3/c1-11-10-14(19(21)22)6-7-15(11)18-9-8-16(20)12-2-4-13(17)5-3-12/h2-10,18H,1H3
InChIKeyHCIAOUZUMPOVPN-UHFFFAOYSA-N
XLogP4.47
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
CID 2246969
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
CID 3130557
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one (CID 2849249) is 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one is Cc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
The InChIKey is HCIAOUZUMPOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-11-10-14(19(21)22)6-7-15(11)18-9-8-16(20)12-2-4-13(17)5-3-12/h2-10,18H,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one?
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one has a molecular weight of 361.20 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one is sourced from PubChem (CID 2849249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).