1-(3-chloro-3-phenylpropyl)-4-nitrobenzene

C15H14ClNO2 — CID 12506435

IUPAC1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCC(Cl)c2ccccc2)cc1
InChIInChI=1S/C15H14ClNO2/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)17(18)19/h1-7,9-10,15H,8,11H2
InChIKeyUDOQUEWMMLQCLQ-UHFFFAOYSA-N
MW275.74 g/mol
LogP4.51
Rot. Bonds5

About 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene

1-(3-chloro-3-phenylpropyl)-4-nitrobenzene (PubChem CID 12506435) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
PubChem CID12506435
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCC(Cl)c2ccccc2)cc1
InChIInChI=1S/C15H14ClNO2/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)17(18)19/h1-7,9-10,15H,8,11H2
InChIKeyUDOQUEWMMLQCLQ-UHFFFAOYSA-N
XLogP4.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
CID 63459265
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
5-chloro-5-(4-nitrophenyl)pentanal
CID 87958731
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
1-nitro-4-(1-phenylethyl)benzene
CID 11790935

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene?
The IUPAC name of 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene (CID 12506435) is 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene?
The canonical SMILES for 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(CCC(Cl)c2ccccc2)cc1.
What is the InChIKey of 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene?
The InChIKey is UDOQUEWMMLQCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)17(18)19/h1-7,9-10,15H,8,11H2.
What are the key properties of 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene?
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene has a molecular weight of 275.74 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-phenylpropyl)-4-nitrobenzene is sourced from PubChem (CID 12506435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).