(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine

C12H10N2O — CID 162405790

IUPAC(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine
SMILESC#CCn1c(/C=N/O)cc2ccccc21
InChIInChI=1S/C12H10N2O/c1-2-7-14-11(9-13-15)8-10-5-3-4-6-12(10)14/h1,3-6,8-9,15H,7H2/b13-9+
InChIKeyTZKMXOYBWPZCRQ-UKTHLTGXSA-N
MW198.22 g/mol
LogP2.08
Rot. Bonds2

About (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine

(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine (PubChem CID 162405790) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine
PubChem CID162405790
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine
SMILESC#CCn1c(/C=N/O)cc2ccccc21
InChIInChI=1S/C12H10N2O/c1-2-7-14-11(9-13-15)8-10-5-3-4-6-12(10)14/h1,3-6,8-9,15H,7H2/b13-9+
InChIKeyTZKMXOYBWPZCRQ-UKTHLTGXSA-N
XLogP2.08
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-ynylindole-2-carboxylic acid
CID 18327565
[(Z)-(1-ethylindol-2-yl)methylideneamino]thiourea
CID 5380681
methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate
CID 135863006
1-(1-benzylindol-2-yl)-N-tert-butylmethanimine
CID 135086203
2-(4-propan-2-ylphenyl)-1-prop-2-ynylindole
CID 170136019
(3-methylphenyl)-(1-prop-2-ynylindol-2-yl)methanone
CID 101417262
2-ethyl-5-(1-prop-2-ynylindol-2-yl)-1,3,4-oxadiazole
CID 40693763
5-prop-2-ynylisoindolo[2,1-a]benzimidazole
CID 56641447
5,11-bis(prop-2-ynyl)-6,12-di(pyren-1-yl)indolo[3,2-b]carbazole
CID 170680288
1-ethyl-N-prop-2-ynylindole-2-carboxamide
CID 47335095
2-ethynyl-1-methylindole
CID 12839097
1-(cyclopropylmethyl)-2-ethenylindole
CID 138503170

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine (CID 162405790) is (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine is C#CCn1c(/C=N/O)cc2ccccc21.
What is the InChIKey of (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine?
The InChIKey is TZKMXOYBWPZCRQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H10N2O/c1-2-7-14-11(9-13-15)8-10-5-3-4-6-12(10)14/h1,3-6,8-9,15H,7H2/b13-9+.
What are the key properties of (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine?
(NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine has a molecular weight of 198.22 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-prop-2-ynylindol-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 162405790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).