1-nitronaphthalene;hydrate

C10H9NO3 — CID 174470741

IUPAC1-nitronaphthalene;hydrate
SMILESO.O=[N+]([O-])c1cccc2ccccc12
InChIInChI=1S/C10H7NO2.H2O/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H;1H2
InChIKeyYHCBJCUIQNPUNI-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.92
Rot. Bonds1

About 1-nitronaphthalene;hydrate

1-nitronaphthalene;hydrate (PubChem CID 174470741) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-nitronaphthalene;hydrate.

Molecular Properties

Compound Name1-nitronaphthalene;hydrate
PubChem CID174470741
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name1-nitronaphthalene;hydrate
SMILESO.O=[N+]([O-])c1cccc2ccccc12
InChIInChI=1S/C10H7NO2.H2O/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H;1H2
InChIKeyYHCBJCUIQNPUNI-UHFFFAOYSA-N
XLogP1.92
TPSA74.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-nitronaphthalene;hydrate 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

formonitrile;1-nitronaphthalene
CID 174387830
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
4-nitrophenanthrene
CID 139058403
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
8-nitronaphthalene-2-carbonitrile
CID 12060830
1-methoxy-2-nitronaphthalene
CID 10899709
8-nitroisoquinolin-2-ium
CID 21436749
1,5,9-trinitrotriphenylene
CID 86227277
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
(2-azidophenyl)-phenyldiazene;1-nitronaphthalene
CID 159930527
1-ethoxy-2-nitronaphthalene
CID 15811705

Frequently Asked Questions

What is the IUPAC name of 1-nitronaphthalene;hydrate?
The IUPAC name of 1-nitronaphthalene;hydrate (CID 174470741) is 1-nitronaphthalene;hydrate.
What is the SMILES notation for 1-nitronaphthalene;hydrate?
The canonical SMILES for 1-nitronaphthalene;hydrate is O.O=[N+]([O-])c1cccc2ccccc12.
What is the InChIKey of 1-nitronaphthalene;hydrate?
The InChIKey is YHCBJCUIQNPUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.H2O/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H;1H2.
What are the key properties of 1-nitronaphthalene;hydrate?
1-nitronaphthalene;hydrate has a molecular weight of 191.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitronaphthalene;hydrate is sourced from PubChem (CID 174470741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).