(NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine

C9H11N3O — CID 135449557

IUPAC(NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine
SMILESCc1cc2c(nn1)CCC/C2=N\O
InChIInChI=1S/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3/b12-9+
InChIKeyRQJCYFSGBHQJEV-FMIVXFBMSA-N
MW177.21 g/mol
LogP1.30
Rot. Bonds

About (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine

(NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine (PubChem CID 135449557) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine
PubChem CID135449557
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine
SMILESCc1cc2c(nn1)CCC/C2=N\O
InChIInChI=1S/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3/b12-9+
InChIKeyRQJCYFSGBHQJEV-FMIVXFBMSA-N
XLogP1.30
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine (CID 135449557) is (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine is Cc1cc2c(nn1)CCC/C2=N\O.
What is the InChIKey of (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine?
The InChIKey is RQJCYFSGBHQJEV-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H11N3O/c1-6-5-7-8(11-10-6)3-2-4-9(7)12-13/h5,13H,2-4H2,1H3/b12-9+.
What are the key properties of (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine?
(NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine has a molecular weight of 177.21 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-methyl-7,8-dihydro-6H-cinnolin-5-ylidene)hydroxylamine is sourced from PubChem (CID 135449557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).