2-(3-nitrophenyl)propyl formate

C10H11NO4 — CID 90220968

IUPAC2-(3-nitrophenyl)propyl formate
SMILESCC(COC=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4/c1-8(6-15-7-12)9-3-2-4-10(5-9)11(13)14/h2-5,7-8H,6H2,1H3
InChIKeyMYNZRCSMBVJZJW-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.87
Rot. Bonds5

About 2-(3-nitrophenyl)propyl formate

2-(3-nitrophenyl)propyl formate (PubChem CID 90220968) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(3-nitrophenyl)propyl formate.

Molecular Properties

Compound Name2-(3-nitrophenyl)propyl formate
PubChem CID90220968
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-(3-nitrophenyl)propyl formate
SMILESCC(COC=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4/c1-8(6-15-7-12)9-3-2-4-10(5-9)11(13)14/h2-5,7-8H,6H2,1H3
InChIKeyMYNZRCSMBVJZJW-UHFFFAOYSA-N
XLogP1.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
3-bromo-2-(3-nitrophenyl)propanal
CID 174429103
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)propyl formate?
The IUPAC name of 2-(3-nitrophenyl)propyl formate (CID 90220968) is 2-(3-nitrophenyl)propyl formate.
What is the SMILES notation for 2-(3-nitrophenyl)propyl formate?
The canonical SMILES for 2-(3-nitrophenyl)propyl formate is CC(COC=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)propyl formate?
The InChIKey is MYNZRCSMBVJZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-8(6-15-7-12)9-3-2-4-10(5-9)11(13)14/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-(3-nitrophenyl)propyl formate?
2-(3-nitrophenyl)propyl formate has a molecular weight of 209.20 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)propyl formate is sourced from PubChem (CID 90220968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).