2-[(pentanoylamino)carbamoyl]benzoic acid

C13H16N2O4 — CID 27378544

IUPAC2-[(pentanoylamino)carbamoyl]benzoic acid
SMILESCCCCC(=O)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-2-3-8-11(16)14-15-12(17)9-6-4-5-7-10(9)13(18)19/h4-7H,2-3,8H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyNHFGDZODRPBGAG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.34
Rot. Bonds5

About 2-[(pentanoylamino)carbamoyl]benzoic acid

2-[(pentanoylamino)carbamoyl]benzoic acid (PubChem CID 27378544) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(pentanoylamino)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(pentanoylamino)carbamoyl]benzoic acid
PubChem CID27378544
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[(pentanoylamino)carbamoyl]benzoic acid
SMILESCCCCC(=O)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-2-3-8-11(16)14-15-12(17)9-6-4-5-7-10(9)13(18)19/h4-7H,2-3,8H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyNHFGDZODRPBGAG-UHFFFAOYSA-N
XLogP1.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-octadecanoylnaphthalene-1-carbohydrazide
CID 22613560
N'-octanoylbenzohydrazide
CID 4227469
N'-heptanoylbenzohydrazide
CID 4218130
N'-nonanoylbenzohydrazide
CID 5163159
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
decane;phthalic acid
CID 158763790
N'-pentanoyl-1H-indole-3-carbohydrazide
CID 134008164
2-(hexacosanoylamino)benzoic acid
CID 123304158
N'-hexanoyl-2-(2-phenoxyethoxy)benzohydrazide
CID 4955613
N'-hexanoyl-2-prop-2-enoxybenzohydrazide
CID 4953986
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056

Frequently Asked Questions

What is the IUPAC name of 2-[(pentanoylamino)carbamoyl]benzoic acid?
The IUPAC name of 2-[(pentanoylamino)carbamoyl]benzoic acid (CID 27378544) is 2-[(pentanoylamino)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(pentanoylamino)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(pentanoylamino)carbamoyl]benzoic acid is CCCCC(=O)NNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(pentanoylamino)carbamoyl]benzoic acid?
The InChIKey is NHFGDZODRPBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-3-8-11(16)14-15-12(17)9-6-4-5-7-10(9)13(18)19/h4-7H,2-3,8H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(pentanoylamino)carbamoyl]benzoic acid?
2-[(pentanoylamino)carbamoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pentanoylamino)carbamoyl]benzoic acid is sourced from PubChem (CID 27378544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).