2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid

C10H9FN6O3 — CID 107796218

IUPAC2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nn[nH]n1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H9FN6O3/c11-7-3-5(1-2-6(7)9(18)19)13-10(20)12-4-8-14-16-17-15-8/h1-3H,4H2,(H,18,19)(H2,12,13,20)(H,14,15,16,17)
InChIKeyLJTBOBNLKYRTOZ-UHFFFAOYSA-N
MW280.22 g/mol
LogP0.36
Rot. Bonds4

About 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid

2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid (PubChem CID 107796218) has the molecular formula C10H9FN6O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
PubChem CID107796218
Molecular FormulaC10H9FN6O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nn[nH]n1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H9FN6O3/c11-7-3-5(1-2-6(7)9(18)19)13-10(20)12-4-8-14-16-17-15-8/h1-3H,4H2,(H,18,19)(H2,12,13,20)(H,14,15,16,17)
InChIKeyLJTBOBNLKYRTOZ-UHFFFAOYSA-N
XLogP0.36
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 115296846
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
2-[4-(2H-tetrazol-5-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63771362
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
N-(3,4-difluorophenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499514
3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 82811352
4-fluoro-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112702660
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
CID 107795962

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid (CID 107796218) is 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1nn[nH]n1)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is LJTBOBNLKYRTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN6O3/c11-7-3-5(1-2-6(7)9(18)19)13-10(20)12-4-8-14-16-17-15-8/h1-3H,4H2,(H,18,19)(H2,12,13,20)(H,14,15,16,17).
What are the key properties of 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 280.22 g/mol, XLogP of 0.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107796218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).