aniline;chloroform;isocyanatobenzene

C14H13Cl3N2O — CID 163853457

IUPACaniline;chloroform;isocyanatobenzene
SMILESClC(Cl)Cl.Nc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C6H7N.CHCl3/c9-6-8-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;2-1(3)4/h1-5H;1-5H,7H2;1H
InChIKeyOWIALNLCVNFHFW-UHFFFAOYSA-N
MW331.63 g/mol
LogP4.91
Rot. Bonds1

About aniline;chloroform;isocyanatobenzene

aniline;chloroform;isocyanatobenzene (PubChem CID 163853457) has the molecular formula C14H13Cl3N2O and a molecular weight of 331.63 g/mol. Its IUPAC name is aniline;chloroform;isocyanatobenzene.

Molecular Properties

Compound Nameaniline;chloroform;isocyanatobenzene
PubChem CID163853457
Molecular FormulaC14H13Cl3N2O
Molecular Weight331.63 g/mol
Exact Mass330.01
IUPAC Nameaniline;chloroform;isocyanatobenzene
SMILESClC(Cl)Cl.Nc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C6H7N.CHCl3/c9-6-8-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;2-1(3)4/h1-5H;1-5H,7H2;1H
InChIKeyOWIALNLCVNFHFW-UHFFFAOYSA-N
XLogP4.91
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(15N)isocyanatobenzene
CID 71309417
isocyanatobenzene;methylsulfanylmethane
CID 160823908
benzene;ethane;isocyanatobenzene;propane
CID 158706801
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
isocyanatobenzene;sulfuryl diisocyanate
CID 87082915
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
CID 22752957
CID 22752957
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
bis(4-isocyanatophenyl)-diphenylsilane
CID 13249367

Frequently Asked Questions

What is the IUPAC name of aniline;chloroform;isocyanatobenzene?
The IUPAC name of aniline;chloroform;isocyanatobenzene (CID 163853457) is aniline;chloroform;isocyanatobenzene.
What is the SMILES notation for aniline;chloroform;isocyanatobenzene?
The canonical SMILES for aniline;chloroform;isocyanatobenzene is ClC(Cl)Cl.Nc1ccccc1.O=C=Nc1ccccc1.
What is the InChIKey of aniline;chloroform;isocyanatobenzene?
The InChIKey is OWIALNLCVNFHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C6H7N.CHCl3/c9-6-8-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;2-1(3)4/h1-5H;1-5H,7H2;1H.
What are the key properties of aniline;chloroform;isocyanatobenzene?
aniline;chloroform;isocyanatobenzene has a molecular weight of 331.63 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;chloroform;isocyanatobenzene is sourced from PubChem (CID 163853457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).