(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal

C10H11ClN4O4 — CID 142916470

IUPAC(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal
SMILESCN/C(=C(/C=O)[N+](=O)[O-])N(O)Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN4O4/c1-12-10(8(6-16)15(18)19)14(17)5-7-2-3-9(11)13-4-7/h2-4,6,12,17H,5H2,1H3/b10-8+
InChIKeyLOXCCLLPURQJNE-CSKARUKUSA-N
MW286.68 g/mol
LogP0.79
Rot. Bonds6

About (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal

(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal (PubChem CID 142916470) has the molecular formula C10H11ClN4O4 and a molecular weight of 286.68 g/mol. Its IUPAC name is (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal
PubChem CID142916470
Molecular FormulaC10H11ClN4O4
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal
SMILESCN/C(=C(/C=O)[N+](=O)[O-])N(O)Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN4O4/c1-12-10(8(6-16)15(18)19)14(17)5-7-2-3-9(11)13-4-7/h2-4,6,12,17H,5H2,1H3/b10-8+
InChIKeyLOXCCLLPURQJNE-CSKARUKUSA-N
XLogP0.79
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal
CID 159107071
(E)-N-[(6-chloro-3-pyridinyl)methyl]-3-(dimethylamino)-N,N'-dimethyl-2-nitroprop-2-enimidamide;1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-3-methylimino-2-nitroprop-1-ene-1,1-diamine
CID 159058053
(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol
CID 51056351
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
CID 157130346
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
CID 174295631
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-2-N,2-N-dihydroxy-1-N-methylethene-1,1,2-triamine
CID 87170567
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal?
The IUPAC name of (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal (CID 142916470) is (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal.
What is the SMILES notation for (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal?
The canonical SMILES for (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal is CN/C(=C(/C=O)[N+](=O)[O-])N(O)Cc1ccc(Cl)nc1.
What is the InChIKey of (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal?
The InChIKey is LOXCCLLPURQJNE-CSKARUKUSA-N. The full InChI is InChI=1S/C10H11ClN4O4/c1-12-10(8(6-16)15(18)19)14(17)5-7-2-3-9(11)13-4-7/h2-4,6,12,17H,5H2,1H3/b10-8+.
What are the key properties of (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal?
(E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal has a molecular weight of 286.68 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(6-chloro-3-pyridinyl)methyl-hydroxyamino]-3-(methylamino)-2-nitroprop-2-enal is sourced from PubChem (CID 142916470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).