3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane

C16H17Cl2N3O2 — CID 142918985

IUPAC3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane
SMILESCC.O=[N+]([O-])/C=C(/Cc1ccc(Cl)nc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11Cl2N3O2.C2H6/c15-11-2-1-3-12(7-11)18-13(9-19(20)21)6-10-4-5-14(16)17-8-10;1-2/h1-5,7-9,18H,6H2;1-2H3/b13-9-;
InChIKeyMOVIPUJKUZXIDA-CHHCPSLASA-N
MW354.24 g/mol
LogP5.19
Rot. Bonds5

About 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane

3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane (PubChem CID 142918985) has the molecular formula C16H17Cl2N3O2 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane.

Molecular Properties

Compound Name3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane
PubChem CID142918985
Molecular FormulaC16H17Cl2N3O2
Molecular Weight354.24 g/mol
Exact Mass353.07
IUPAC Name3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane
SMILESCC.O=[N+]([O-])/C=C(/Cc1ccc(Cl)nc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11Cl2N3O2.C2H6/c15-11-2-1-3-12(7-11)18-13(9-19(20)21)6-10-4-5-14(16)17-8-10;1-2/h1-5,7-9,18H,6H2;1-2H3/b13-9-;
InChIKeyMOVIPUJKUZXIDA-CHHCPSLASA-N
XLogP5.19
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.19
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'}

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Related Compounds

N-(3-chlorophenyl)-3-(2,6-dinitrophenyl)-2-oxopropanamide
CID 4081357
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293
N-(3-chlorophenyl)-4-(nitromethyl)benzamide
CID 57301971
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
(E)-1-N-[(3-chlorophenyl)methyl]-1-N'-(3,5-dichlorophenyl)-2-nitroethene-1,1-diamine
CID 70282688
N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 72727593
(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
1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
CID 91379338
methyl N-(3-chlorophenyl)carbamate
CID 16529

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane?
The IUPAC name of 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane (CID 142918985) is 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane.
What is the SMILES notation for 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane?
The canonical SMILES for 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane is CC.O=[N+]([O-])/C=C(/Cc1ccc(Cl)nc1)Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane?
The InChIKey is MOVIPUJKUZXIDA-CHHCPSLASA-N. The full InChI is InChI=1S/C14H11Cl2N3O2.C2H6/c15-11-2-1-3-12(7-11)18-13(9-19(20)21)6-10-4-5-14(16)17-8-10;1-2/h1-5,7-9,18H,6H2;1-2H3/b13-9-;.
What are the key properties of 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane?
3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane has a molecular weight of 354.24 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane is sourced from PubChem (CID 142918985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).