(NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine

C9H16N2O — CID 90047970

IUPAC(NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine
SMILESCC(C)=C/C=C(CN)\C(C)=N\O
InChIInChI=1S/C9H16N2O/c1-7(2)4-5-9(6-10)8(3)11-12/h4-5,12H,6,10H2,1-3H3/b9-5-,11-8+
InChIKeyDOYJLNUAHCCFAE-WZGGBKBVSA-N
MW168.24 g/mol
LogP1.69
Rot. Bonds3

About (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine

(NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine (PubChem CID 90047970) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine
PubChem CID90047970
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine
SMILESCC(C)=C/C=C(CN)\C(C)=N\O
InChIInChI=1S/C9H16N2O/c1-7(2)4-5-9(6-10)8(3)11-12/h4-5,12H,6,10H2,1-3H3/b9-5-,11-8+
InChIKeyDOYJLNUAHCCFAE-WZGGBKBVSA-N
XLogP1.69
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine (CID 90047970) is (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine is CC(C)=C/C=C(CN)\C(C)=N\O.
What is the InChIKey of (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine?
The InChIKey is DOYJLNUAHCCFAE-WZGGBKBVSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(2)4-5-9(6-10)8(3)11-12/h4-5,12H,6,10H2,1-3H3/b9-5-,11-8+.
What are the key properties of (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine?
(NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine has a molecular weight of 168.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3Z)-3-(aminomethyl)-6-methylhepta-3,5-dien-2-ylidene]hydroxylamine is sourced from PubChem (CID 90047970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).