(NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

C12H22N6O3 — CID 134886045

IUPAC(NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCC(CN)CNC(C)(C)/C(Cn1ccnc1[N+](=O)[O-])=N/O
InChIInChI=1S/C12H22N6O3/c1-9(6-13)7-15-12(2,3)10(16-19)8-17-5-4-14-11(17)18(20)21/h4-5,9,15,19H,6-8,13H2,1-3H3/b16-10+
InChIKeySTYJNQMOXNDPAE-MHWRWJLKSA-N
MW298.35 g/mol
LogP0.58
Rot. Bonds8

About (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 134886045) has the molecular formula C12H22N6O3 and a molecular weight of 298.35 g/mol. Its IUPAC name is (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID134886045
Molecular FormulaC12H22N6O3
Molecular Weight298.35 g/mol
Exact Mass298.18
IUPAC Name(NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCC(CN)CNC(C)(C)/C(Cn1ccnc1[N+](=O)[O-])=N/O
InChIInChI=1S/C12H22N6O3/c1-9(6-13)7-15-12(2,3)10(16-19)8-17-5-4-14-11(17)18(20)21/h4-5,9,15,19H,6-8,13H2,1-3H3/b16-10+
InChIKeySTYJNQMOXNDPAE-MHWRWJLKSA-N
XLogP0.58
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine (CID 134886045) is (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is CC(CN)CNC(C)(C)/C(Cn1ccnc1[N+](=O)[O-])=N/O.
What is the InChIKey of (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is STYJNQMOXNDPAE-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H22N6O3/c1-9(6-13)7-15-12(2,3)10(16-19)8-17-5-4-14-11(17)18(20)21/h4-5,9,15,19H,6-8,13H2,1-3H3/b16-10+.
What are the key properties of (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 298.35 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 134886045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).