(3-isocyanophenyl)methanediol

C8H7NO2 — CID 20679604

IUPAC(3-isocyanophenyl)methanediol
SMILES[C-]#[N+]c1cccc(C(O)O)c1
InChIInChI=1S/C8H7NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,8,10-11H
InChIKeyBLFQQWLCSSAEHA-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.22
Rot. Bonds1

About (3-isocyanophenyl)methanediol

(3-isocyanophenyl)methanediol (PubChem CID 20679604) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is (3-isocyanophenyl)methanediol.

Molecular Properties

Compound Name(3-isocyanophenyl)methanediol
PubChem CID20679604
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name(3-isocyanophenyl)methanediol
SMILES[C-]#[N+]c1cccc(C(O)O)c1
InChIInChI=1S/C8H7NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,8,10-11H
InChIKeyBLFQQWLCSSAEHA-UHFFFAOYSA-N
XLogP1.22
TPSA44.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[hydroxy-(3-isocyanophenyl)methyl]-3-pyridinyl]-phenylmethanol
CID 59205212
1-isocyano-3-(3-propan-2-ylphenyl)benzene
CID 59386599
[3-(hydroxymethyl)-4-pyridinyl]-(3-isocyanophenyl)methanol
CID 59205230
(3-chlorophenyl)methanediol
CID 20679602
1-chloro-3-isocyanobenzene
CID 2771570
[3-(difluoromethyl)phenyl]methanediol
CID 162564421
3-isocyanobenzoic acid
CID 20667055
(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol
CID 59827328
CID 176761446
CID 176761446
[3-[hydroxy(phenyl)methyl]-4-pyridinyl]-(3-isocyanophenyl)methanone
CID 59205187
[3-(2-hydroxyethyl)phenyl]methanediol
CID 57042449
3-(dihydroxymethyl)benzamide
CID 174476205

Frequently Asked Questions

What is the IUPAC name of (3-isocyanophenyl)methanediol?
The IUPAC name of (3-isocyanophenyl)methanediol (CID 20679604) is (3-isocyanophenyl)methanediol.
What is the SMILES notation for (3-isocyanophenyl)methanediol?
The canonical SMILES for (3-isocyanophenyl)methanediol is [C-]#[N+]c1cccc(C(O)O)c1.
What is the InChIKey of (3-isocyanophenyl)methanediol?
The InChIKey is BLFQQWLCSSAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,8,10-11H.
What are the key properties of (3-isocyanophenyl)methanediol?
(3-isocyanophenyl)methanediol has a molecular weight of 149.15 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanophenyl)methanediol is sourced from PubChem (CID 20679604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).