2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid

C13H15ClN2O5 — CID 43386973

IUPAC2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-2-3-4-10(13(18)19)15-12(17)9-7-8(14)5-6-11(9)16(20)21/h5-7,10H,2-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyPVLVSCYKDGMPMI-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.62
Rot. Bonds7

About 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid

2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid (PubChem CID 43386973) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
PubChem CID43386973
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-2-3-4-10(13(18)19)15-12(17)9-7-8(14)5-6-11(9)16(20)21/h5-7,10H,2-4H2,1H3,(H,15,17)(H,18,19)
InChIKeyPVLVSCYKDGMPMI-UHFFFAOYSA-N
XLogP2.62
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 43216991
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid
CID 120614196
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
CID 78910208
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168
5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349358
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid (CID 43386973) is 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid is CCCCC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is PVLVSCYKDGMPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-2-3-4-10(13(18)19)15-12(17)9-7-8(14)5-6-11(9)16(20)21/h5-7,10H,2-4H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid?
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 43386973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).