7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid

C14H17BrClNO3 — CID 43240050

IUPAC7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H17BrClNO3/c15-10-6-7-12(16)11(9-10)14(20)17-8-4-2-1-3-5-13(18)19/h6-7,9H,1-5,8H2,(H,17,20)(H,18,19)
InChIKeySBFTXOVGBADXNB-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.87
Rot. Bonds8

About 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid

7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid (PubChem CID 43240050) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
PubChem CID43240050
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H17BrClNO3/c15-10-6-7-12(16)11(9-10)14(20)17-8-4-2-1-3-5-13(18)19/h6-7,9H,1-5,8H2,(H,17,20)(H,18,19)
InChIKeySBFTXOVGBADXNB-UHFFFAOYSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
N-(3-aminopropyl)-5-bromo-2-chlorobenzamide
CID 43378819
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
CID 16782062
5-bromo-2-chloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 55659264
4-bromo-2-chloro-N-(5-hydroxypentyl)benzamide
CID 107319112
5-bromo-2-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596539
5-bromo-2-chloro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503330
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid?
The IUPAC name of 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid (CID 43240050) is 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid?
The InChIKey is SBFTXOVGBADXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c15-10-6-7-12(16)11(9-10)14(20)17-8-4-2-1-3-5-13(18)19/h6-7,9H,1-5,8H2,(H,17,20)(H,18,19).
What are the key properties of 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid?
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid has a molecular weight of 362.65 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid is sourced from PubChem (CID 43240050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).