(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine

C10H11Cl2N3O2 — CID 139215049

IUPAC(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(Cl)=C/[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2N3O2/c1-2-14(10(12)7-15(16)17)6-8-3-4-9(11)13-5-8/h3-5,7H,2,6H2,1H3/b10-7+
InChIKeyXHMHMQDNNPQIKW-JXMROGBWSA-N
MW276.12 g/mol
LogP2.87
Rot. Bonds5

About (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine

(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine (PubChem CID 139215049) has the molecular formula C10H11Cl2N3O2 and a molecular weight of 276.12 g/mol. Its IUPAC name is (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine.

Molecular Properties

Compound Name(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
PubChem CID139215049
Molecular FormulaC10H11Cl2N3O2
Molecular Weight276.12 g/mol
Exact Mass275.02
IUPAC Name(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(Cl)=C/[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2N3O2/c1-2-14(10(12)7-15(16)17)6-8-3-4-9(11)13-5-8/h3-5,7H,2,6H2,1H3/b10-7+
InChIKeyXHMHMQDNNPQIKW-JXMROGBWSA-N
XLogP2.87
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
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
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
CID 157449755
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 72727593
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
CID 174295631
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
N-[1-[(6-chloro-3-pyridinyl)methyl-ethylamino]ethenyl]-N-methylformamide
CID 54359512
N'-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-1-ethylsulfanyl-2-nitroethenyl]-N'-methylethane-1,2-diamine
CID 21274568

Frequently Asked Questions

What is the IUPAC name of (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine?
The IUPAC name of (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine (CID 139215049) is (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine.
What is the SMILES notation for (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine?
The canonical SMILES for (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine is CCN(Cc1ccc(Cl)nc1)/C(Cl)=C/[N+](=O)[O-].
What is the InChIKey of (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine?
The InChIKey is XHMHMQDNNPQIKW-JXMROGBWSA-N. The full InChI is InChI=1S/C10H11Cl2N3O2/c1-2-14(10(12)7-15(16)17)6-8-3-4-9(11)13-5-8/h3-5,7H,2,6H2,1H3/b10-7+.
What are the key properties of (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine?
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine has a molecular weight of 276.12 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine is sourced from PubChem (CID 139215049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).