bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane

C26H22BrClNO2P — CID 155228057

IUPACbromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane
SMILESCc1c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C26H22BrClNO2P/c1-20-21(17-22(28)18-26(20)29(30)31)19-32(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18H,19H2,1H3
InChIKeyQKWRNUQMPWFDPQ-UHFFFAOYSA-N
MW526.80 g/mol
LogP6.90
Rot. Bonds6

About bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane

bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane (PubChem CID 155228057) has the molecular formula C26H22BrClNO2P and a molecular weight of 526.80 g/mol. Its IUPAC name is bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane
PubChem CID155228057
Molecular FormulaC26H22BrClNO2P
Molecular Weight526.80 g/mol
Exact Mass525.03
IUPAC Namebromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane
SMILESCc1c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C26H22BrClNO2P/c1-20-21(17-22(28)18-26(20)29(30)31)19-32(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18H,19H2,1H3
InChIKeyQKWRNUQMPWFDPQ-UHFFFAOYSA-N
XLogP6.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
1-(3-chloro-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 81323338
2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
CID 171020777
ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate
CID 142403417
(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine
CID 118550155
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847
(5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate
CID 118541309
1-(3-bromo-5-chlorophenyl)-2-(2-nitrophenyl)ethanamine
CID 107955229
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684

Frequently Asked Questions

What is the IUPAC name of bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane?
The IUPAC name of bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane (CID 155228057) is bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane?
The canonical SMILES for bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane is Cc1c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane?
The InChIKey is QKWRNUQMPWFDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClNO2P/c1-20-21(17-22(28)18-26(20)29(30)31)19-32(27,23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18H,19H2,1H3.
What are the key properties of bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane?
bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane has a molecular weight of 526.80 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 155228057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).