2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile

C12H10N2O2 — CID 57116290

IUPAC2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile
SMILESN#CC=C1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O2/c13-7-6-10-3-1-2-9-4-5-11(14(15)16)8-12(9)10/h4-6,8H,1-3H2
InChIKeyAFHVCNXJPAHDBP-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.84
Rot. Bonds1

About 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile

2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile (PubChem CID 57116290) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile
PubChem CID57116290
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile
SMILESN#CC=C1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O2/c13-7-6-10-3-1-2-9-4-5-11(14(15)16)8-12(9)10/h4-6,8H,1-3H2
InChIKeyAFHVCNXJPAHDBP-UHFFFAOYSA-N
XLogP2.84
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile
CID 25208578
3-nitro-9,10-dihydrophenanthrene
CID 614448
(R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)propane-2-sulfinamide
CID 71078806
(2Z)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3004938
(2E)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3033794
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
2,6-dinitro-9H-fluorene
CID 3582885
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
1,1-dimethyl-2-(3-nitro-8,9-dihydro-7H-benzo[7]annulen-5-yl)hydrazine
CID 117062478
6-nitro-1H-isochromen-4-one
CID 53407032
6-nitro-2,3,4,9-tetrahydro-1H-fluoren-1-amine
CID 160597163
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile?
The IUPAC name of 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile (CID 57116290) is 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile.
What is the SMILES notation for 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile?
The canonical SMILES for 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile is N#CC=C1CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile?
The InChIKey is AFHVCNXJPAHDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-7-6-10-3-1-2-9-4-5-11(14(15)16)8-12(9)10/h4-6,8H,1-3H2.
What are the key properties of 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile?
2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile has a molecular weight of 214.22 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile is sourced from PubChem (CID 57116290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).