(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine

C12H18N4O2 — CID 59821034

IUPAC(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
SMILESC/C(CN(C/C(C)=N/O)Cc1ccccn1)=N\O
InChIInChI=1S/C12H18N4O2/c1-10(14-17)7-16(8-11(2)15-18)9-12-5-3-4-6-13-12/h3-6,17-18H,7-9H2,1-2H3/b14-10+,15-11+
InChIKeyVJQZEEKBBPVKAU-WFYKWJGLSA-N
MW250.30 g/mol
LogP1.58
Rot. Bonds6

About (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine

(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine (PubChem CID 59821034) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
PubChem CID59821034
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
SMILESC/C(CN(C/C(C)=N/O)Cc1ccccn1)=N\O
InChIInChI=1S/C12H18N4O2/c1-10(14-17)7-16(8-11(2)15-18)9-12-5-3-4-6-13-12/h3-6,17-18H,7-9H2,1-2H3/b14-10+,15-11+
InChIKeyVJQZEEKBBPVKAU-WFYKWJGLSA-N
XLogP1.58
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 71426067
N-[1-[furan-2-ylmethyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 71426063
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine
CID 71426108
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid
CID 140748007
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine (CID 59821034) is (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine is C/C(CN(C/C(C)=N/O)Cc1ccccn1)=N\O.
What is the InChIKey of (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
The InChIKey is VJQZEEKBBPVKAU-WFYKWJGLSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-10(14-17)7-16(8-11(2)15-18)9-12-5-3-4-6-13-12/h3-6,17-18H,7-9H2,1-2H3/b14-10+,15-11+.
What are the key properties of (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine?
(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine has a molecular weight of 250.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 59821034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).