3-(3-methylphenyl)propyl nitrate

C10H13NO3 — CID 145116632

IUPAC3-(3-methylphenyl)propyl nitrate
SMILESCc1cccc(CCCO[N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-9-4-2-5-10(8-9)6-3-7-14-11(12)13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyWYQKOOVZXIJPOV-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.14
Rot. Bonds5

About 3-(3-methylphenyl)propyl nitrate

3-(3-methylphenyl)propyl nitrate (PubChem CID 145116632) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(3-methylphenyl)propyl nitrate.

Molecular Properties

Compound Name3-(3-methylphenyl)propyl nitrate
PubChem CID145116632
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-(3-methylphenyl)propyl nitrate
SMILESCc1cccc(CCCO[N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-9-4-2-5-10(8-9)6-3-7-14-11(12)13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyWYQKOOVZXIJPOV-UHFFFAOYSA-N
XLogP2.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
2-(3-methylphenyl)ethanolate
CID 142208639
1-(7-methoxyheptyl)-3-methylbenzene
CID 70248389
2-(4-methylphenyl)ethyl nitrate
CID 54378614
3-(3-methylphenyl)propan-1-amine
CID 12666388
benzyl nitrate;toluene
CID 175247849
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
nitric acid;1,3-xylene
CID 172865118
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)propyl nitrate?
The IUPAC name of 3-(3-methylphenyl)propyl nitrate (CID 145116632) is 3-(3-methylphenyl)propyl nitrate.
What is the SMILES notation for 3-(3-methylphenyl)propyl nitrate?
The canonical SMILES for 3-(3-methylphenyl)propyl nitrate is Cc1cccc(CCCO[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methylphenyl)propyl nitrate?
The InChIKey is WYQKOOVZXIJPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-9-4-2-5-10(8-9)6-3-7-14-11(12)13/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 3-(3-methylphenyl)propyl nitrate?
3-(3-methylphenyl)propyl nitrate has a molecular weight of 195.22 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)propyl nitrate is sourced from PubChem (CID 145116632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).