2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

C14H17ClN2O4 — CID 63724489

IUPAC2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(Cl)c1C(=O)O)C1CCCO1
InChIInChI=1S/C14H17ClN2O4/c1-8(11-6-3-7-21-11)16-14(20)17-10-5-2-4-9(15)12(10)13(18)19/h2,4-5,8,11H,3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZKDMVQSAWFZOLV-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.73
Rot. Bonds4

About 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 63724489) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
PubChem CID63724489
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(Cl)c1C(=O)O)C1CCCO1
InChIInChI=1S/C14H17ClN2O4/c1-8(11-6-3-7-21-11)16-14(20)17-10-5-2-4-9(15)12(10)13(18)19/h2,4-5,8,11H,3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyZKDMVQSAWFZOLV-UHFFFAOYSA-N
XLogP2.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-6-chloro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 63660237
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
1-(2-chloro-4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 86862826
1-[1-(2-chlorophenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 46486147
3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63190371
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 62074010
1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 124729841
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 94028744
2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (CID 63724489) is 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1cccc(Cl)c1C(=O)O)C1CCCO1.
What is the InChIKey of 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is ZKDMVQSAWFZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8(11-6-3-7-21-11)16-14(20)17-10-5-2-4-9(15)12(10)13(18)19/h2,4-5,8,11H,3,6-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63724489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).