(8-nitronaphthalen-1-yl)methyl formate

C12H9NO4 — CID 89338889

IUPAC(8-nitronaphthalen-1-yl)methyl formate
SMILESO=COCc1cccc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C12H9NO4/c14-8-17-7-10-5-1-3-9-4-2-6-11(12(9)10)13(15)16/h1-6,8H,7H2
InChIKeyRKWIFXJHFLRKIB-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.42
Rot. Bonds4

About (8-nitronaphthalen-1-yl)methyl formate

(8-nitronaphthalen-1-yl)methyl formate (PubChem CID 89338889) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is (8-nitronaphthalen-1-yl)methyl formate.

Molecular Properties

Compound Name(8-nitronaphthalen-1-yl)methyl formate
PubChem CID89338889
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name(8-nitronaphthalen-1-yl)methyl formate
SMILESO=COCc1cccc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C12H9NO4/c14-8-17-7-10-5-1-3-9-4-2-6-11(12(9)10)13(15)16/h1-6,8H,7H2
InChIKeyRKWIFXJHFLRKIB-UHFFFAOYSA-N
XLogP2.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.42
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'}

Analyze (8-nitronaphthalen-1-yl)methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
4-nitrophenanthrene
CID 139058403
(2,3-dibromophenyl)methyl formate
CID 173425977
2-(5-nitroisoquinolin-4-yl)acetaldehyde
CID 58780825
1,5,9-trinitrotriphenylene
CID 86227277
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
anthracen-1-ylmethyl formate
CID 54364674
N-(4-methoxyphenyl)-2-(8-nitronaphthalen-1-yl)acetamide
CID 10042619
(2-sulfanylphenyl)methyl formate
CID 59818998
ethane;8-nitronaphthalen-1-amine
CID 143448264
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
1,7-dinitroperylene;bis(prop-2-enoic acid)
CID 175303481

Frequently Asked Questions

What is the IUPAC name of (8-nitronaphthalen-1-yl)methyl formate?
The IUPAC name of (8-nitronaphthalen-1-yl)methyl formate (CID 89338889) is (8-nitronaphthalen-1-yl)methyl formate.
What is the SMILES notation for (8-nitronaphthalen-1-yl)methyl formate?
The canonical SMILES for (8-nitronaphthalen-1-yl)methyl formate is O=COCc1cccc2cccc([N+](=O)[O-])c12.
What is the InChIKey of (8-nitronaphthalen-1-yl)methyl formate?
The InChIKey is RKWIFXJHFLRKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-8-17-7-10-5-1-3-9-4-2-6-11(12(9)10)13(15)16/h1-6,8H,7H2.
What are the key properties of (8-nitronaphthalen-1-yl)methyl formate?
(8-nitronaphthalen-1-yl)methyl formate has a molecular weight of 231.21 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-nitronaphthalen-1-yl)methyl formate is sourced from PubChem (CID 89338889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).