3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid

C12H13BrN2O3 — CID 63113628

IUPAC3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1CC1NC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-6-5-9(6)14-12(18)15-10-7(11(16)17)3-2-4-8(10)13/h2-4,6,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySNESHBQRZHAKOP-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.68
Rot. Bonds3

About 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid

3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid (PubChem CID 63113628) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
PubChem CID63113628
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1CC1NC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-6-5-9(6)14-12(18)15-10-7(11(16)17)3-2-4-8(10)13/h2-4,6,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySNESHBQRZHAKOP-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[(2,3-dimethylcyclopentyl)carbamoylamino]benzoic acid
CID 64923038
3-bromo-2-[(2-methoxycyclopentyl)carbamoylamino]benzoic acid
CID 63113766
3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 63113608
3-bromo-2-chloro-N-(2-methylcyclopropyl)benzamide
CID 103989531
3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959743
3-bromo-2-[(4-chlorophenyl)carbamoylamino]benzoic acid
CID 63112769
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 63113652
3-bromo-2-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoic acid
CID 63113301
3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 63549672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid (CID 63113628) is 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid is CC1CC1NC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
The InChIKey is SNESHBQRZHAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-6-5-9(6)14-12(18)15-10-7(11(16)17)3-2-4-8(10)13/h2-4,6,9H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid?
3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63113628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).