1,2-dinitro-3-(3-phenylpropyl)benzene

C15H14N2O4 — CID 174655741

IUPAC1,2-dinitro-3-(3-phenylpropyl)benzene
SMILESO=[N+]([O-])c1cccc(CCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c18-16(19)14-11-5-10-13(15(14)17(20)21)9-4-8-12-6-2-1-3-7-12/h1-3,5-7,10-11H,4,8-9H2
InChIKeyILWZWBHLHGWKQF-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.68
Rot. Bonds6

About 1,2-dinitro-3-(3-phenylpropyl)benzene

1,2-dinitro-3-(3-phenylpropyl)benzene (PubChem CID 174655741) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1,2-dinitro-3-(3-phenylpropyl)benzene.

Molecular Properties

Compound Name1,2-dinitro-3-(3-phenylpropyl)benzene
PubChem CID174655741
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name1,2-dinitro-3-(3-phenylpropyl)benzene
SMILESO=[N+]([O-])c1cccc(CCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c18-16(19)14-11-5-10-13(15(14)17(20)21)9-4-8-12-6-2-1-3-7-12/h1-3,5-7,10-11H,4,8-9H2
InChIKeyILWZWBHLHGWKQF-UHFFFAOYSA-N
XLogP3.68
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dinitrophenyl)methyl-triphenylphosphanium
CID 86092889
2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
3-(2-nitrophenyl)propan-1-amine
CID 15715793
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
(2,3-dinitrophenyl)methanesulfonamide
CID 90109286
hydrazine;1,2,3-trinitrobenzene
CID 174855794
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
2-(2,3-dinitrophenyl)ethyl prop-2-enoate
CID 88709504
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitro-3-(3-phenylpropyl)benzene?
The IUPAC name of 1,2-dinitro-3-(3-phenylpropyl)benzene (CID 174655741) is 1,2-dinitro-3-(3-phenylpropyl)benzene.
What is the SMILES notation for 1,2-dinitro-3-(3-phenylpropyl)benzene?
The canonical SMILES for 1,2-dinitro-3-(3-phenylpropyl)benzene is O=[N+]([O-])c1cccc(CCCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitro-3-(3-phenylpropyl)benzene?
The InChIKey is ILWZWBHLHGWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-16(19)14-11-5-10-13(15(14)17(20)21)9-4-8-12-6-2-1-3-7-12/h1-3,5-7,10-11H,4,8-9H2.
What are the key properties of 1,2-dinitro-3-(3-phenylpropyl)benzene?
1,2-dinitro-3-(3-phenylpropyl)benzene has a molecular weight of 286.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitro-3-(3-phenylpropyl)benzene is sourced from PubChem (CID 174655741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).