2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid

C12H14BrNO2 — CID 107281793

IUPAC2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid
SMILESCC1(C)CC1Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-12(2)6-10(12)14-7-3-4-8(11(15)16)9(13)5-7/h3-5,10,14H,6H2,1-2H3,(H,15,16)
InChIKeyMPEHBLFGWITMKX-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.36
Rot. Bonds3

About 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid

2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid (PubChem CID 107281793) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid
PubChem CID107281793
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid
SMILESCC1(C)CC1Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-12(2)6-10(12)14-7-3-4-8(11(15)16)9(13)5-7/h3-5,10,14H,6H2,1-2H3,(H,15,16)
InChIKeyMPEHBLFGWITMKX-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
CID 107282136
2,4-dibromo-N-(2,2-dimethylcyclopropyl)benzamide
CID 103882627
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2-amino-5-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872672
2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
CID 107282287
2-chloro-5-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79859610
2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115485537
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
N-(2,2-dimethylcyclopropyl)aniline
CID 122457066
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
CID 107282162
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
3-[[(1S)-2,2-dimethylcyclopropyl]amino]pyridazine-4-carboxylic acid
CID 124512624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid (CID 107281793) is 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid is CC1(C)CC1Nc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid?
The InChIKey is MPEHBLFGWITMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(2)6-10(12)14-7-3-4-8(11(15)16)9(13)5-7/h3-5,10,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid?
2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid has a molecular weight of 284.15 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid is sourced from PubChem (CID 107281793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).