(NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine

C9H15N3O3 — CID 87084800

IUPAC(NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine
SMILESC=CCC(N)C(/C=C/C(C)[N+](=O)[O-])=N/O
InChIInChI=1S/C9H15N3O3/c1-3-4-8(10)9(11-13)6-5-7(2)12(14)15/h3,5-8,13H,1,4,10H2,2H3/b6-5+,11-9+
InChIKeyBQPSHZMHCMNTQO-ZMLXFWSASA-N
MW213.24 g/mol
LogP0.94
Rot. Bonds6

About (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine

(NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine (PubChem CID 87084800) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine
PubChem CID87084800
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name(NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine
SMILESC=CCC(N)C(/C=C/C(C)[N+](=O)[O-])=N/O
InChIInChI=1S/C9H15N3O3/c1-3-4-8(10)9(11-13)6-5-7(2)12(14)15/h3,5-8,13H,1,4,10H2,2H3/b6-5+,11-9+
InChIKeyBQPSHZMHCMNTQO-ZMLXFWSASA-N
XLogP0.94
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine (CID 87084800) is (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine is C=CCC(N)C(/C=C/C(C)[N+](=O)[O-])=N/O.
What is the InChIKey of (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine?
The InChIKey is BQPSHZMHCMNTQO-ZMLXFWSASA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-4-8(10)9(11-13)6-5-7(2)12(14)15/h3,5-8,13H,1,4,10H2,2H3/b6-5+,11-9+.
What are the key properties of (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine?
(NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine has a molecular weight of 213.24 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6E)-4-amino-8-nitronona-1,6-dien-5-ylidene]hydroxylamine is sourced from PubChem (CID 87084800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).