[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone

C14H16BrN3O3 — CID 156648822

IUPAC[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16BrN3O3/c15-11-3-4-12(13(9-11)18(20)21)16-5-7-17(8-6-16)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2
InChIKeyBDLATMHMWRPHDM-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.42
Rot. Bonds3

About [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone

[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone (PubChem CID 156648822) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
PubChem CID156648822
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16BrN3O3/c15-11-3-4-12(13(9-11)18(20)21)16-5-7-17(8-6-16)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2
InChIKeyBDLATMHMWRPHDM-UHFFFAOYSA-N
XLogP2.42
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]methanone
CID 55484705
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 55854855
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548
[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113079551
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 55501451
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone (CID 156648822) is [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is BDLATMHMWRPHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c15-11-3-4-12(13(9-11)18(20)21)16-5-7-17(8-6-16)14(19)10-1-2-10/h3-4,9-10H,1-2,5-8H2.
What are the key properties of [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone?
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 354.20 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 156648822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).