[2-(5-bromopentanoylamino)phenyl]carbamic acid

C12H15BrN2O3 — CID 175518912

IUPAC[2-(5-bromopentanoylamino)phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1NC(=O)CCCCBr
InChIInChI=1S/C12H15BrN2O3/c13-8-4-3-7-11(16)14-9-5-1-2-6-10(9)15-12(17)18/h1-2,5-6,15H,3-4,7-8H2,(H,14,16)(H,17,18)
InChIKeyVSQFPFLOPBTCTM-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.28
Rot. Bonds6

About [2-(5-bromopentanoylamino)phenyl]carbamic acid

[2-(5-bromopentanoylamino)phenyl]carbamic acid (PubChem CID 175518912) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is [2-(5-bromopentanoylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-(5-bromopentanoylamino)phenyl]carbamic acid
PubChem CID175518912
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name[2-(5-bromopentanoylamino)phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1NC(=O)CCCCBr
InChIInChI=1S/C12H15BrN2O3/c13-8-4-3-7-11(16)14-9-5-1-2-6-10(9)15-12(17)18/h1-2,5-6,15H,3-4,7-8H2,(H,14,16)(H,17,18)
InChIKeyVSQFPFLOPBTCTM-UHFFFAOYSA-N
XLogP3.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

11-bromo-N-(2-methylphenyl)undecanamide
CID 51058287
7-bromo-N-phenylheptanamide
CID 11266084
5-bromo-N-[2-(dimethylamino)phenyl]pentanamide
CID 107908909
5-bromo-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]pentanamide
CID 114014721
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672
5-bromo-N-(2,3-dichlorophenyl)pentanamide
CID 103601714
6-bromo-N-(9,10-dioxoanthracen-1-yl)hexanamide
CID 44614049
5-bromo-N-(2-pyrazol-1-yl-3-pyridinyl)pentanamide
CID 107909063
5-bromo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 107909776
5-bromo-N-(2,3,4-trifluorophenyl)pentanamide
CID 103601724
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999
4-bromo-N-(4-phenylphenyl)butanamide
CID 45379211

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromopentanoylamino)phenyl]carbamic acid?
The IUPAC name of [2-(5-bromopentanoylamino)phenyl]carbamic acid (CID 175518912) is [2-(5-bromopentanoylamino)phenyl]carbamic acid.
What is the SMILES notation for [2-(5-bromopentanoylamino)phenyl]carbamic acid?
The canonical SMILES for [2-(5-bromopentanoylamino)phenyl]carbamic acid is O=C(O)Nc1ccccc1NC(=O)CCCCBr.
What is the InChIKey of [2-(5-bromopentanoylamino)phenyl]carbamic acid?
The InChIKey is VSQFPFLOPBTCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-8-4-3-7-11(16)14-9-5-1-2-6-10(9)15-12(17)18/h1-2,5-6,15H,3-4,7-8H2,(H,14,16)(H,17,18).
What are the key properties of [2-(5-bromopentanoylamino)phenyl]carbamic acid?
[2-(5-bromopentanoylamino)phenyl]carbamic acid has a molecular weight of 315.17 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromopentanoylamino)phenyl]carbamic acid is sourced from PubChem (CID 175518912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).