1-(isocyanatomethyl)-3-(nitrosomethyl)benzene

C9H8N2O2 — CID 134350413

IUPAC1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
SMILESO=C=NCc1cccc(CN=O)c1
InChIInChI=1S/C9H8N2O2/c12-7-10-5-8-2-1-3-9(4-8)6-11-13/h1-4H,5-6H2
InChIKeyRYEBLFJRJPRQRF-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.79
Rot. Bonds4

About 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene

1-(isocyanatomethyl)-3-(nitrosomethyl)benzene (PubChem CID 134350413) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
PubChem CID134350413
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
SMILESO=C=NCc1cccc(CN=O)c1
InChIInChI=1S/C9H8N2O2/c12-7-10-5-8-2-1-3-9(4-8)6-11-13/h1-4H,5-6H2
InChIKeyRYEBLFJRJPRQRF-UHFFFAOYSA-N
XLogP1.79
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(nitrosomethyl)benzene
CID 54558218
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
1-(isocyanatomethyl)-3-nitrosobenzene
CID 88911832
1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 163909782
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
CID 117308263
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152
N-[3-(isocyanatomethyl)phenyl]iminoformamide
CID 91491878
3-[3-(isocyanatomethyl)phenyl]thietane
CID 117293755
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
1-cyclobutyloxy-3-(isocyanatomethyl)benzene
CID 117291474

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene?
The IUPAC name of 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene (CID 134350413) is 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene.
What is the SMILES notation for 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene?
The canonical SMILES for 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene is O=C=NCc1cccc(CN=O)c1.
What is the InChIKey of 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene?
The InChIKey is RYEBLFJRJPRQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-7-10-5-8-2-1-3-9(4-8)6-11-13/h1-4H,5-6H2.
What are the key properties of 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene?
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene has a molecular weight of 176.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-3-(nitrosomethyl)benzene is sourced from PubChem (CID 134350413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).