(NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine

C16H16BrN3O — CID 135722688

IUPAC(NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2cc(-c3ccc(Br)cc3)nnc2C1
InChIInChI=1S/C16H16BrN3O/c1-16(2)8-14-12(15(9-16)20-21)7-13(18-19-14)10-3-5-11(17)6-4-10/h3-7,21H,8-9H2,1-2H3/b20-15+
InChIKeyCRMVHQRGFBTZLL-HMMYKYKNSA-N
MW346.23 g/mol
LogP4.06
Rot. Bonds1

About (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine

(NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine (PubChem CID 135722688) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine
PubChem CID135722688
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name(NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2cc(-c3ccc(Br)cc3)nnc2C1
InChIInChI=1S/C16H16BrN3O/c1-16(2)8-14-12(15(9-16)20-21)7-13(18-19-14)10-3-5-11(17)6-4-10/h3-7,21H,8-9H2,1-2H3/b20-15+
InChIKeyCRMVHQRGFBTZLL-HMMYKYKNSA-N
XLogP4.06
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.06
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-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine (CID 135722688) is (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine is CC1(C)C/C(=N\O)c2cc(-c3ccc(Br)cc3)nnc2C1.
What is the InChIKey of (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine?
The InChIKey is CRMVHQRGFBTZLL-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-16(2)8-14-12(15(9-16)20-21)7-13(18-19-14)10-3-5-11(17)6-4-10/h3-7,21H,8-9H2,1-2H3/b20-15+.
What are the key properties of (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine?
(NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine has a molecular weight of 346.23 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-ylidene]hydroxylamine is sourced from PubChem (CID 135722688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).