1-(isocyanatomethyl)-3-nitrosobenzene

C8H6N2O2 — CID 88911832

IUPAC1-(isocyanatomethyl)-3-nitrosobenzene
SMILESO=C=NCc1cccc(N=O)c1
InChIInChI=1S/C8H6N2O2/c11-6-9-5-7-2-1-3-8(4-7)10-12/h1-4H,5H2
InChIKeyRNFWLZRBNNZMIA-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.92
Rot. Bonds3

About 1-(isocyanatomethyl)-3-nitrosobenzene

1-(isocyanatomethyl)-3-nitrosobenzene (PubChem CID 88911832) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-3-nitrosobenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-3-nitrosobenzene
PubChem CID88911832
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name1-(isocyanatomethyl)-3-nitrosobenzene
SMILESO=C=NCc1cccc(N=O)c1
InChIInChI=1S/C8H6N2O2/c11-6-9-5-7-2-1-3-8(4-7)10-12/h1-4H,5H2
InChIKeyRNFWLZRBNNZMIA-UHFFFAOYSA-N
XLogP1.92
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.92
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-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
N-[3-(isocyanatomethyl)phenyl]iminoformamide
CID 91491878
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
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-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
CID 117308263
1-(methylsulfanylmethyl)-3-nitrosobenzene
CID 88570572
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
3-[3-(isocyanatomethyl)phenyl]thietane
CID 117293755
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
3-(3-nitrosophenyl)propan-1-ol
CID 89053704
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-3-nitrosobenzene?
The IUPAC name of 1-(isocyanatomethyl)-3-nitrosobenzene (CID 88911832) is 1-(isocyanatomethyl)-3-nitrosobenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-3-nitrosobenzene?
The canonical SMILES for 1-(isocyanatomethyl)-3-nitrosobenzene is O=C=NCc1cccc(N=O)c1.
What is the InChIKey of 1-(isocyanatomethyl)-3-nitrosobenzene?
The InChIKey is RNFWLZRBNNZMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-6-9-5-7-2-1-3-8(4-7)10-12/h1-4H,5H2.
What are the key properties of 1-(isocyanatomethyl)-3-nitrosobenzene?
1-(isocyanatomethyl)-3-nitrosobenzene has a molecular weight of 162.15 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-3-nitrosobenzene is sourced from PubChem (CID 88911832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).