(4-bromophenyl)-(2-isocyanatophenyl)methanone

C14H8BrNO2 — CID 71481784

IUPAC(4-bromophenyl)-(2-isocyanatophenyl)methanone
SMILESO=C=Nc1ccccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H8BrNO2/c15-11-7-5-10(6-8-11)14(18)12-3-1-2-4-13(12)16-9-17/h1-8H
InChIKeyMPMHPRGTEHLZTG-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.65
Rot. Bonds3

About (4-bromophenyl)-(2-isocyanatophenyl)methanone

(4-bromophenyl)-(2-isocyanatophenyl)methanone (PubChem CID 71481784) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is (4-bromophenyl)-(2-isocyanatophenyl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(2-isocyanatophenyl)methanone
PubChem CID71481784
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name(4-bromophenyl)-(2-isocyanatophenyl)methanone
SMILESO=C=Nc1ccccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H8BrNO2/c15-11-7-5-10(6-8-11)14(18)12-3-1-2-4-13(12)16-9-17/h1-8H
InChIKeyMPMHPRGTEHLZTG-UHFFFAOYSA-N
XLogP3.65
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanatobenzamide
CID 86757594
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819
(5-fluoro-2-isocyanatophenyl)-phenylmethanone
CID 169352277
[2-[(2-azidophenyl)methylideneamino]phenyl]-(4-bromophenyl)methanone
CID 102193953
1-(5-bromo-2-isocyanatophenyl)ethanone
CID 169352134
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
benzene;1,2-diisocyanatobenzene
CID 159551146
bis[4-(2-bromobenzoyl)phenyl]methanone
CID 22494547
1,2-diisocyanatobenzene;ethene
CID 159765986
N-benzyl-2-(4-bromobenzoyl)-N-methylbenzamide
CID 25465829
(4-bromophenyl)-[2-(furan-2-yl)phenyl]methanone
CID 168524602

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-isocyanatophenyl)methanone?
The IUPAC name of (4-bromophenyl)-(2-isocyanatophenyl)methanone (CID 71481784) is (4-bromophenyl)-(2-isocyanatophenyl)methanone.
What is the SMILES notation for (4-bromophenyl)-(2-isocyanatophenyl)methanone?
The canonical SMILES for (4-bromophenyl)-(2-isocyanatophenyl)methanone is O=C=Nc1ccccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-(2-isocyanatophenyl)methanone?
The InChIKey is MPMHPRGTEHLZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-11-7-5-10(6-8-11)14(18)12-3-1-2-4-13(12)16-9-17/h1-8H.
What are the key properties of (4-bromophenyl)-(2-isocyanatophenyl)methanone?
(4-bromophenyl)-(2-isocyanatophenyl)methanone has a molecular weight of 302.13 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2-isocyanatophenyl)methanone is sourced from PubChem (CID 71481784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).