[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid

C13H16BrN3O4 — CID 67992125

IUPAC[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16BrN3O4/c1-15(13(18)19)10-4-6-16(7-5-10)11-3-2-9(14)8-12(11)17(20)21/h2-3,8,10H,4-7H2,1H3,(H,18,19)
InChIKeyKLKMODRYEQQMTI-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.94
Rot. Bonds3

About [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid

[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid (PubChem CID 67992125) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
PubChem CID67992125
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16BrN3O4/c1-15(13(18)19)10-4-6-16(7-5-10)11-3-2-9(14)8-12(11)17(20)21/h2-3,8,10H,4-7H2,1H3,(H,18,19)
InChIKeyKLKMODRYEQQMTI-UHFFFAOYSA-N
XLogP2.94
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
[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)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 55501451
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid?
The IUPAC name of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid (CID 67992125) is [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid.
What is the SMILES notation for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid?
The canonical SMILES for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid?
The InChIKey is KLKMODRYEQQMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-15(13(18)19)10-4-6-16(7-5-10)11-3-2-9(14)8-12(11)17(20)21/h2-3,8,10H,4-7H2,1H3,(H,18,19).
What are the key properties of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid?
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid has a molecular weight of 358.19 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 67992125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).