2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile

C12H12ClNO2 — CID 58031835

IUPAC2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2(CO)CC2)cc1Cl
InChIInChI=1S/C12H12ClNO2/c13-11-5-10(2-1-9(11)6-14)16-8-12(7-15)3-4-12/h1-2,5,15H,3-4,7-8H2
InChIKeyIPBDMHZJXFFHOQ-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.36
Rot. Bonds4

About 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile

2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile (PubChem CID 58031835) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile
PubChem CID58031835
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2(CO)CC2)cc1Cl
InChIInChI=1S/C12H12ClNO2/c13-11-5-10(2-1-9(11)6-14)16-8-12(7-15)3-4-12/h1-2,5,15H,3-4,7-8H2
InChIKeyIPBDMHZJXFFHOQ-UHFFFAOYSA-N
XLogP2.36
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
2-chloro-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 102724091
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
2-chloro-4-pent-4-ynoxybenzonitrile
CID 102674687

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile (CID 58031835) is 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile is N#Cc1ccc(OCC2(CO)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile?
The InChIKey is IPBDMHZJXFFHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-11-5-10(2-1-9(11)6-14)16-8-12(7-15)3-4-12/h1-2,5,15H,3-4,7-8H2.
What are the key properties of 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile?
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile is sourced from PubChem (CID 58031835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).