N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine

C16H12BrNO — CID 175183780

IUPACN-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine
SMILESCc1ccccc1C#CC(=NO)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO/c1-12-4-2-3-5-13(12)8-11-16(18-19)14-6-9-15(17)10-7-14/h2-7,9-10,19H,1H3
InChIKeyFMPYIDLUEKKLLE-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.99
Rot. Bonds1

About N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine

N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine (PubChem CID 175183780) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine
PubChem CID175183780
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC NameN-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine
SMILESCc1ccccc1C#CC(=NO)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO/c1-12-4-2-3-5-13(12)8-11-16(18-19)14-6-9-15(17)10-7-14/h2-7,9-10,19H,1H3
InChIKeyFMPYIDLUEKKLLE-UHFFFAOYSA-N
XLogP3.99
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene
CID 139153461
3-(2-methylphenyl)prop-2-ynoic acid
CID 12754024
(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl bromide
CID 22103714
tert-butyl 3-(2-methylphenyl)prop-2-ynoate
CID 102407719
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
2-methylbenzonitrile
CID 162098401
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
azane;2-methylbenzonitrile
CID 158673628
1-bromo-4-[1,2,2-tris(4-bromophenyl)ethenyl]benzene
CID 11828419
1-bromo-4-[(Z)-1-phenylprop-1-enyl]benzene
CID 71096941
1-bromo-4-(2-methyl-1-phenylprop-1-enyl)benzene
CID 15039495
1-(4-bromophenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64638337

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine?
The IUPAC name of N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine (CID 175183780) is N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine?
The canonical SMILES for N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine is Cc1ccccc1C#CC(=NO)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine?
The InChIKey is FMPYIDLUEKKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-12-4-2-3-5-13(12)8-11-16(18-19)14-6-9-15(17)10-7-14/h2-7,9-10,19H,1H3.
What are the key properties of N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine?
N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine has a molecular weight of 314.18 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-ynylidene]hydroxylamine is sourced from PubChem (CID 175183780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).