N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide

C15H16BrN3O4 — CID 166418599

IUPACN-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2ccc([N+](=O)[O-])c(Br)c2)CC1
InChIInChI=1S/C15H16BrN3O4/c1-2-14(20)18-7-5-10(6-8-18)15(21)17-11-3-4-13(19(22)23)12(16)9-11/h2-4,9-10H,1,5-8H2,(H,17,21)
InChIKeyWRRHJPNSVSCZLF-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.72
Rot. Bonds4

About N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide

N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 166418599) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID166418599
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC NameN-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2ccc([N+](=O)[O-])c(Br)c2)CC1
InChIInChI=1S/C15H16BrN3O4/c1-2-14(20)18-7-5-10(6-8-18)15(21)17-11-3-4-13(19(22)23)12(16)9-11/h2-4,9-10H,1,5-8H2,(H,17,21)
InChIKeyWRRHJPNSVSCZLF-UHFFFAOYSA-N
XLogP2.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.72
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'}

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Related Compounds

(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide
CID 97338451
N-methyl-5-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]-1H-indole-2-carboxamide
CID 166405184
N-(4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166412742
5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 178073766
N-[3-(cyclopentanecarbonylamino)-4-nitrophenyl]cyclopentanecarboxamide
CID 4114738
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
4-N-(4-fluoro-3-nitrophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 7478520
6-(3-bromo-4-nitroanilino)-6-oxohexanoic acid
CID 82861673
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
N-(4-bromo-3-hydroxyphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 91651859
N-(2-iodophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166311766
N-(4-chloro-3-nitrophenyl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 134048458

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide (CID 166418599) is N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2ccc([N+](=O)[O-])c(Br)c2)CC1.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is WRRHJPNSVSCZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-2-14(20)18-7-5-10(6-8-18)15(21)17-11-3-4-13(19(22)23)12(16)9-11/h2-4,9-10H,1,5-8H2,(H,17,21).
What are the key properties of N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide?
N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 382.21 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 166418599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).