(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane

C10H14ClN3O2 — CID 142918977

IUPAC(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
SMILESCC.N/C(=C/[N+](=O)[O-])Cc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3O2.C2H6/c9-8-2-1-6(4-11-8)3-7(10)5-12(13)14;1-2/h1-2,4-5H,3,10H2;1-2H3/b7-5+;
InChIKeyXNZZBBPNJBTMSD-GZOLSCHFSA-N
MW243.69 g/mol
LogP2.38
Rot. Bonds3

About (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane

(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane (PubChem CID 142918977) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane.

Molecular Properties

Compound Name(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
PubChem CID142918977
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
SMILESCC.N/C(=C/[N+](=O)[O-])Cc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3O2.C2H6/c9-8-2-1-6(4-11-8)3-7(10)5-12(13)14;1-2/h1-2,4-5H,3,10H2;1-2H3/b7-5+;
InChIKeyXNZZBBPNJBTMSD-GZOLSCHFSA-N
XLogP2.38
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane
CID 142918985
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
CID 174295631
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
CID 91379338
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane?
The IUPAC name of (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane (CID 142918977) is (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane.
What is the SMILES notation for (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane?
The canonical SMILES for (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane is CC.N/C(=C/[N+](=O)[O-])Cc1ccc(Cl)nc1.
What is the InChIKey of (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane?
The InChIKey is XNZZBBPNJBTMSD-GZOLSCHFSA-N. The full InChI is InChI=1S/C8H8ClN3O2.C2H6/c9-8-2-1-6(4-11-8)3-7(10)5-12(13)14;1-2/h1-2,4-5H,3,10H2;1-2H3/b7-5+;.
What are the key properties of (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane?
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane has a molecular weight of 243.69 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane is sourced from PubChem (CID 142918977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).