(bromo-isocyanato-phenylmethyl)benzene

C14H10BrNO — CID 134915009

IUPAC(bromo-isocyanato-phenylmethyl)benzene
SMILESO=C=NC(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10BrNO/c15-14(16-11-17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H
InChIKeyBRJSSAXBOIFPEC-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.62
Rot. Bonds3

About (bromo-isocyanato-phenylmethyl)benzene

(bromo-isocyanato-phenylmethyl)benzene (PubChem CID 134915009) has the molecular formula C14H10BrNO and a molecular weight of 288.14 g/mol. Its IUPAC name is (bromo-isocyanato-phenylmethyl)benzene.

Molecular Properties

Compound Name(bromo-isocyanato-phenylmethyl)benzene
PubChem CID134915009
Molecular FormulaC14H10BrNO
Molecular Weight288.14 g/mol
Exact Mass286.99
IUPAC Name(bromo-isocyanato-phenylmethyl)benzene
SMILESO=C=NC(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10BrNO/c15-14(16-11-17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H
InChIKeyBRJSSAXBOIFPEC-UHFFFAOYSA-N
XLogP3.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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

lithium;[diisocyanato(phenyl)methyl]benzene;hydride
CID 173310632
1-chloro-4-[diisocyanato(phenyl)methyl]benzene
CID 141414118
(1-isocyanato-1,2,2-triphenylethyl)benzene
CID 140972079
(1,3-diisocyanato-1-phenylpropyl)benzene
CID 57279386
[diisocyanato(phenyl)methyl]benzene;oxolane
CID 88805260
diphenylmethanediamine;isocyanic acid
CID 88520977
2,4-diisocyanatobutan-2-ylbenzene
CID 87906482
(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene
CID 175083414
1-bromo-3-(2-isocyanatopropan-2-yl)benzene
CID 21329846
1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene
CID 88683427
[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
CID 87839123
2-phenyl-2,2-bis(sulfanyl)acetaldehyde
CID 90879722

Frequently Asked Questions

What is the IUPAC name of (bromo-isocyanato-phenylmethyl)benzene?
The IUPAC name of (bromo-isocyanato-phenylmethyl)benzene (CID 134915009) is (bromo-isocyanato-phenylmethyl)benzene.
What is the SMILES notation for (bromo-isocyanato-phenylmethyl)benzene?
The canonical SMILES for (bromo-isocyanato-phenylmethyl)benzene is O=C=NC(Br)(c1ccccc1)c1ccccc1.
What is the InChIKey of (bromo-isocyanato-phenylmethyl)benzene?
The InChIKey is BRJSSAXBOIFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO/c15-14(16-11-17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H.
What are the key properties of (bromo-isocyanato-phenylmethyl)benzene?
(bromo-isocyanato-phenylmethyl)benzene has a molecular weight of 288.14 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (bromo-isocyanato-phenylmethyl)benzene is sourced from PubChem (CID 134915009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).