1,2-bis(isocyanatomethyl)benzene;butan-1-ol

C14H18N2O3 — CID 162082726

IUPAC1,2-bis(isocyanatomethyl)benzene;butan-1-ol
SMILESCCCCO.O=C=NCc1ccccc1CN=C=O
InChIInChI=1S/C10H8N2O2.C4H10O/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14;1-2-3-4-5/h1-4H,5-6H2;5H,2-4H2,1H3
InChIKeyZCNYOVPSBLDKII-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.14
Rot. Bonds6

About 1,2-bis(isocyanatomethyl)benzene;butan-1-ol

1,2-bis(isocyanatomethyl)benzene;butan-1-ol (PubChem CID 162082726) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1,2-bis(isocyanatomethyl)benzene;butan-1-ol.

Molecular Properties

Compound Name1,2-bis(isocyanatomethyl)benzene;butan-1-ol
PubChem CID162082726
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1,2-bis(isocyanatomethyl)benzene;butan-1-ol
SMILESCCCCO.O=C=NCc1ccccc1CN=C=O
InChIInChI=1S/C10H8N2O2.C4H10O/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14;1-2-3-4-5/h1-4H,5-6H2;5H,2-4H2,1H3
InChIKeyZCNYOVPSBLDKII-UHFFFAOYSA-N
XLogP2.14
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(isocyanatomethyl)phenol
CID 89330095
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
CID 117114738
1-isocyanatooctadecane;phenylmethanol
CID 88770612
benzene;butan-1-ol;toluene
CID 163426889
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
butan-1-ol;indene-1,2,3-trione;hydrate
CID 158297182
N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride
CID 165116797
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
1-[2-(isocyanatomethyl)phenyl]-1-methylurea
CID 117293248
1-ethyl-2-(isothiocyanatomethyl)benzene
CID 59147998
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(isocyanatomethyl)benzene;butan-1-ol?
The IUPAC name of 1,2-bis(isocyanatomethyl)benzene;butan-1-ol (CID 162082726) is 1,2-bis(isocyanatomethyl)benzene;butan-1-ol.
What is the SMILES notation for 1,2-bis(isocyanatomethyl)benzene;butan-1-ol?
The canonical SMILES for 1,2-bis(isocyanatomethyl)benzene;butan-1-ol is CCCCO.O=C=NCc1ccccc1CN=C=O.
What is the InChIKey of 1,2-bis(isocyanatomethyl)benzene;butan-1-ol?
The InChIKey is ZCNYOVPSBLDKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C4H10O/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14;1-2-3-4-5/h1-4H,5-6H2;5H,2-4H2,1H3.
What are the key properties of 1,2-bis(isocyanatomethyl)benzene;butan-1-ol?
1,2-bis(isocyanatomethyl)benzene;butan-1-ol has a molecular weight of 262.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(isocyanatomethyl)benzene;butan-1-ol is sourced from PubChem (CID 162082726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).