(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide

C12H11BrN2O3 — CID 47439285

IUPAC(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESC=C(Br)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN2O3/c1-9(13)8-14-12(16)6-5-10-3-2-4-11(7-10)15(17)18/h2-7H,1,8H2,(H,14,16)/b6-5+
InChIKeyFQMSAVSHUFPVGF-AATRIKPKSA-N
MW311.14 g/mol
LogP2.63
Rot. Bonds5

About (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 47439285) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID47439285
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESC=C(Br)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN2O3/c1-9(13)8-14-12(16)6-5-10-3-2-4-11(7-10)15(17)18/h2-7H,1,8H2,(H,14,16)/b6-5+
InChIKeyFQMSAVSHUFPVGF-AATRIKPKSA-N
XLogP2.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 78985779
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide (CID 47439285) is (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide is C=C(Br)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is FQMSAVSHUFPVGF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-9(13)8-14-12(16)6-5-10-3-2-4-11(7-10)15(17)18/h2-7H,1,8H2,(H,14,16)/b6-5+.
What are the key properties of (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 311.14 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 47439285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).