(6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate

C8H7NO3 — CID 172681979

IUPAC(6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate
SMILESO.O=C=NC1C=CC=CC1=C=O
InChIInChI=1S/C8H5NO2.H2O/c10-5-7-3-1-2-4-8(7)9-6-11;/h1-4,8H;1H2
InChIKeyXHQUMAGBAKQZOZ-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.25
Rot. Bonds1

About (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate

(6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate (PubChem CID 172681979) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate.

Molecular Properties

Compound Name(6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate
PubChem CID172681979
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name(6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate
SMILESO.O=C=NC1C=CC=CC1=C=O
InChIInChI=1S/C8H5NO2.H2O/c10-5-7-3-1-2-4-8(7)9-6-11;/h1-4,8H;1H2
InChIKeyXHQUMAGBAKQZOZ-UHFFFAOYSA-N
XLogP-0.25
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175418722
CID 175418722
4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone
CID 91367068
6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide
CID 88622167
2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate
CID 175303338
[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonochloridate
CID 88744243
[6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone
CID 141151298
[6-(2-chlorophenyl)cyclohexa-2,4-dien-1-ylidene]methanone
CID 91802156
methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate
CID 141035179
dodecan-4-ol;(6-hydroxycyclohexa-2,4-dien-1-ylidene)methanone
CID 158454855
N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]methanimine oxide
CID 139785747
6-ethenylidenecyclohexa-2,4-dien-1-ol
CID 154163328
2,2-dimethyl-4-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-1,3-oxazolidine-5-carboxylic acid
CID 140996265

Frequently Asked Questions

What is the IUPAC name of (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate?
The IUPAC name of (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate (CID 172681979) is (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate.
What is the SMILES notation for (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate?
The canonical SMILES for (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate is O.O=C=NC1C=CC=CC1=C=O.
What is the InChIKey of (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate?
The InChIKey is XHQUMAGBAKQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.H2O/c10-5-7-3-1-2-4-8(7)9-6-11;/h1-4,8H;1H2.
What are the key properties of (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate?
(6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate has a molecular weight of 165.15 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-isocyanatocyclohexa-2,4-dien-1-ylidene)methanone;hydrate is sourced from PubChem (CID 172681979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).