5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

C14H17BrN2O4 — CID 62074010

IUPAC5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(Br)cc1C(=O)O)C1CCCO1
InChIInChI=1S/C14H17BrN2O4/c1-8(12-3-2-6-21-12)16-14(20)17-11-5-4-9(15)7-10(11)13(18)19/h4-5,7-8,12H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMKVFVNYFNIHPDC-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.84
Rot. Bonds4

About 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 62074010) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
PubChem CID62074010
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(Br)cc1C(=O)O)C1CCCO1
InChIInChI=1S/C14H17BrN2O4/c1-8(12-3-2-6-21-12)16-14(20)17-11-5-4-9(15)7-10(11)13(18)19/h4-5,7-8,12H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMKVFVNYFNIHPDC-UHFFFAOYSA-N
XLogP2.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63190371
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
1-(2-bromo-5-methoxyphenyl)-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95596162
1-(2,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467333
1-[2-bromo-4-(trifluoromethoxy)phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 97327842
5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
CID 63993787
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63724489
1-(2-chloro-4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 86862826
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95597203
6-bromo-2-oxo-N-[1-(oxolan-2-yl)ethyl]chromene-3-carboxamide
CID 6464465

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (CID 62074010) is 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1ccc(Br)cc1C(=O)O)C1CCCO1.
What is the InChIKey of 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is MKVFVNYFNIHPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-8(12-3-2-6-21-12)16-14(20)17-11-5-4-9(15)7-10(11)13(18)19/h4-5,7-8,12H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62074010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).