N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride

C10H9ClN2O2 — CID 165116797

IUPACN-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride
SMILESO=C=NCc1ccccc1CNC(=O)Cl
InChIInChI=1S/C10H9ClN2O2/c11-10(15)13-6-9-4-2-1-3-8(9)5-12-7-14/h1-4H,5-6H2,(H,13,15)
InChIKeyLVOUQZGATWPTRQ-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.97
Rot. Bonds4

About N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride

N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride (PubChem CID 165116797) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride
PubChem CID165116797
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC NameN-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride
SMILESO=C=NCc1ccccc1CNC(=O)Cl
InChIInChI=1S/C10H9ClN2O2/c11-10(15)13-6-9-4-2-1-3-8(9)5-12-7-14/h1-4H,5-6H2,(H,13,15)
InChIKeyLVOUQZGATWPTRQ-UHFFFAOYSA-N
XLogP1.97
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117332819
1-[2-(isocyanatomethyl)phenyl]-1-methylurea
CID 117293248
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
[2-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamic acid
CID 175218190
ethyl N-[[2-[(dimethylamino)methyl]phenyl]methyl]carbamate
CID 60668726
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
4-[(2-methylphenyl)methylimino]pentan-2-one
CID 123825022
[2-(aminomethyl)phenyl]methylurea
CID 62949906
ethane;N-[(2-ethylphenyl)methyl]acetamide
CID 142489172
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185

Frequently Asked Questions

What is the IUPAC name of N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride?
The IUPAC name of N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride (CID 165116797) is N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride.
What is the SMILES notation for N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride?
The canonical SMILES for N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride is O=C=NCc1ccccc1CNC(=O)Cl.
What is the InChIKey of N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride?
The InChIKey is LVOUQZGATWPTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-10(15)13-6-9-4-2-1-3-8(9)5-12-7-14/h1-4H,5-6H2,(H,13,15).
What are the key properties of N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride?
N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride has a molecular weight of 224.65 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride is sourced from PubChem (CID 165116797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).