N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide

C12H14BrNO3 — CID 114345330

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide
SMILESO=C(NCC1(CBr)CC1)c1cccc(O)c1O
InChIInChI=1S/C12H14BrNO3/c13-6-12(4-5-12)7-14-11(17)8-2-1-3-9(15)10(8)16/h1-3,15-16H,4-7H2,(H,14,17)
InChIKeyBGKMRVGBDXAEIG-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.00
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide (PubChem CID 114345330) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide
PubChem CID114345330
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide
SMILESO=C(NCC1(CBr)CC1)c1cccc(O)c1O
InChIInChI=1S/C12H14BrNO3/c13-6-12(4-5-12)7-14-11(17)8-2-1-3-9(15)10(8)16/h1-3,15-16H,4-7H2,(H,14,17)
InChIKeyBGKMRVGBDXAEIG-UHFFFAOYSA-N
XLogP2.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(bromomethyl)cyclopentyl]methyl]-2,3-dihydroxybenzamide
CID 114345326
N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide
CID 104931813
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-hydroxy-2-methylbenzamide
CID 82830831
2,3-dihydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 114344927
2-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-3-fluorobenzamide
CID 115364185
N-[[1-(bromomethyl)cyclohexyl]methyl]-2,5-dihydroxybenzamide
CID 107726103
N-[[1-(bromomethyl)cyclopentyl]methyl]-2-hydroxy-4-methoxybenzamide
CID 115364295
N-[[1-(bromomethyl)cyclopentyl]methyl]quinoxaline-5-carboxamide
CID 104615776
3-hydroxy-2-methyl-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103873764
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chlorobenzamide
CID 115456213
2,3-dihydroxy-N-[(3-methylpiperidin-3-yl)methyl]benzamide
CID 114345124
N-[[1-(bromomethyl)cyclopentyl]methyl]-2-chloro-5-hydroxybenzamide
CID 106503177

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide (CID 114345330) is N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide is O=C(NCC1(CBr)CC1)c1cccc(O)c1O.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide?
The InChIKey is BGKMRVGBDXAEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-6-12(4-5-12)7-14-11(17)8-2-1-3-9(15)10(8)16/h1-3,15-16H,4-7H2,(H,14,17).
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide has a molecular weight of 300.15 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 114345330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).