1-nitro-3,4-dihydro-1H-naphthalen-2-one

C10H9NO3 — CID 87514062

IUPAC1-nitro-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2ccccc2C1[N+](=O)[O-]
InChIInChI=1S/C10H9NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-4,10H,5-6H2
InChIKeySHHDQVWBNVMDDG-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.52
Rot. Bonds1

About 1-nitro-3,4-dihydro-1H-naphthalen-2-one

1-nitro-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 87514062) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-nitro-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name1-nitro-3,4-dihydro-1H-naphthalen-2-one
PubChem CID87514062
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name1-nitro-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2ccccc2C1[N+](=O)[O-]
InChIInChI=1S/C10H9NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-4,10H,5-6H2
InChIKeySHHDQVWBNVMDDG-UHFFFAOYSA-N
XLogP1.52
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-oxo-3,4-dihydro-1H-naphthalene-1-carbonyl)-3,4-dihydro-1H-naphthalen-2-one
CID 175094651
9-methyl-10-nitro-9,10-dihydroanthracene
CID 13004595
1-[(E)-2-nitroethenyl]-1,2,3,4-tetrahydronaphthalene
CID 70411002
(1R)-1-(3-oxobutyl)-3,4-dihydro-1H-naphthalen-2-one
CID 150600443
2-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione
CID 23283664
5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 68625742
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
3-hydroxy-4-(2-hydroxy-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)pyrrole-2,5-dione
CID 70509691
1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene
CID 154711383
1,1-bis[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidin-1-ium-2,5-dione
CID 87920205
nitric acid;1,2,3,4-tetrahydronaphthalene
CID 21399469
2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]isoindole-1,3-dione
CID 23964124

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 1-nitro-3,4-dihydro-1H-naphthalen-2-one (CID 87514062) is 1-nitro-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 1-nitro-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 1-nitro-3,4-dihydro-1H-naphthalen-2-one is O=C1CCc2ccccc2C1[N+](=O)[O-].
What is the InChIKey of 1-nitro-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is SHHDQVWBNVMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-4,10H,5-6H2.
What are the key properties of 1-nitro-3,4-dihydro-1H-naphthalen-2-one?
1-nitro-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 191.19 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 87514062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).