carbamoyl chloride;1-isocyanato-4-methylbenzene

C9H9ClN2O2 — CID 87513013

IUPACcarbamoyl chloride;1-isocyanato-4-methylbenzene
SMILESCc1ccc(N=C=O)cc1.NC(=O)Cl
InChIInChI=1S/C8H7NO.CH2ClNO/c1-7-2-4-8(5-3-7)9-6-10;2-1(3)4/h2-5H,1H3;(H2,3,4)
InChIKeyYXRIBRIXIWROBF-UHFFFAOYSA-N
MW212.64 g/mol
LogP2.27
Rot. Bonds1

About carbamoyl chloride;1-isocyanato-4-methylbenzene

carbamoyl chloride;1-isocyanato-4-methylbenzene (PubChem CID 87513013) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is carbamoyl chloride;1-isocyanato-4-methylbenzene.

Molecular Properties

Compound Namecarbamoyl chloride;1-isocyanato-4-methylbenzene
PubChem CID87513013
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Namecarbamoyl chloride;1-isocyanato-4-methylbenzene
SMILESCc1ccc(N=C=O)cc1.NC(=O)Cl
InChIInChI=1S/C8H7NO.CH2ClNO/c1-7-2-4-8(5-3-7)9-6-10;2-1(3)4/h2-5H,1H3;(H2,3,4)
InChIKeyYXRIBRIXIWROBF-UHFFFAOYSA-N
XLogP2.27
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of carbamoyl chloride;1-isocyanato-4-methylbenzene?
The IUPAC name of carbamoyl chloride;1-isocyanato-4-methylbenzene (CID 87513013) is carbamoyl chloride;1-isocyanato-4-methylbenzene.
What is the SMILES notation for carbamoyl chloride;1-isocyanato-4-methylbenzene?
The canonical SMILES for carbamoyl chloride;1-isocyanato-4-methylbenzene is Cc1ccc(N=C=O)cc1.NC(=O)Cl.
What is the InChIKey of carbamoyl chloride;1-isocyanato-4-methylbenzene?
The InChIKey is YXRIBRIXIWROBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.CH2ClNO/c1-7-2-4-8(5-3-7)9-6-10;2-1(3)4/h2-5H,1H3;(H2,3,4).
What are the key properties of carbamoyl chloride;1-isocyanato-4-methylbenzene?
carbamoyl chloride;1-isocyanato-4-methylbenzene has a molecular weight of 212.64 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl chloride;1-isocyanato-4-methylbenzene is sourced from PubChem (CID 87513013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).