isocyanatobenzene;1-isocyanato-4-methylbenzene

C15H12N2O2 — CID 20510749

IUPACisocyanatobenzene;1-isocyanato-4-methylbenzene
SMILESCc1ccc(N=C=O)cc1.O=C=Nc1ccccc1
InChIInChI=1S/C8H7NO.C7H5NO/c1-7-2-4-8(5-3-7)9-6-10;9-6-8-7-4-2-1-3-5-7/h2-5H,1H3;1-5H
InChIKeyDNPUDOJDPGRKTC-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.62
Rot. Bonds2

About isocyanatobenzene;1-isocyanato-4-methylbenzene

isocyanatobenzene;1-isocyanato-4-methylbenzene (PubChem CID 20510749) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is isocyanatobenzene;1-isocyanato-4-methylbenzene.

Molecular Properties

Compound Nameisocyanatobenzene;1-isocyanato-4-methylbenzene
PubChem CID20510749
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Nameisocyanatobenzene;1-isocyanato-4-methylbenzene
SMILESCc1ccc(N=C=O)cc1.O=C=Nc1ccccc1
InChIInChI=1S/C8H7NO.C7H5NO/c1-7-2-4-8(5-3-7)9-6-10;9-6-8-7-4-2-1-3-5-7/h2-5H,1H3;1-5H
InChIKeyDNPUDOJDPGRKTC-UHFFFAOYSA-N
XLogP3.62
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.62
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

isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
(15N)isocyanatobenzene
CID 71309417
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
isocyanatobenzene;methylsulfanylmethane
CID 160823908
benzene;ethane;isocyanatobenzene;propane
CID 158706801
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
CID 88516958
carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
2-amino-4-methylbenzoic acid;isocyanatobenzene
CID 159310855
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;1-isocyanato-4-methylbenzene?
The IUPAC name of isocyanatobenzene;1-isocyanato-4-methylbenzene (CID 20510749) is isocyanatobenzene;1-isocyanato-4-methylbenzene.
What is the SMILES notation for isocyanatobenzene;1-isocyanato-4-methylbenzene?
The canonical SMILES for isocyanatobenzene;1-isocyanato-4-methylbenzene is Cc1ccc(N=C=O)cc1.O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene;1-isocyanato-4-methylbenzene?
The InChIKey is DNPUDOJDPGRKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C7H5NO/c1-7-2-4-8(5-3-7)9-6-10;9-6-8-7-4-2-1-3-5-7/h2-5H,1H3;1-5H.
What are the key properties of isocyanatobenzene;1-isocyanato-4-methylbenzene?
isocyanatobenzene;1-isocyanato-4-methylbenzene has a molecular weight of 252.27 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;1-isocyanato-4-methylbenzene is sourced from PubChem (CID 20510749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).