4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid

C13H15BrN2O3 — CID 114004016

IUPAC4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
SMILESCC1CC1CNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-7-4-9(7)6-15-13(19)16-11-5-8(12(17)18)2-3-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCKEYAUKQPSGMQA-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.92
Rot. Bonds4

About 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid

4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid (PubChem CID 114004016) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
PubChem CID114004016
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
SMILESCC1CC1CNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-7-4-9(7)6-15-13(19)16-11-5-8(12(17)18)2-3-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCKEYAUKQPSGMQA-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
4-methyl-3-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107419951
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid (CID 114004016) is 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid is CC1CC1CNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid?
The InChIKey is CKEYAUKQPSGMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-7-4-9(7)6-15-13(19)16-11-5-8(12(17)18)2-3-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid?
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 114004016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).