(E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine

C10H13ClN4O2 — CID 59018998

IUPAC(E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine
SMILESCN(C)/C(=C\[N+](=O)[O-])N(C)c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN4O2/c1-13(2)10(7-15(16)17)14(3)8-4-5-9(11)12-6-8/h4-7H,1-3H3/b10-7+
InChIKeyDBRIBJFYJWUXSY-JXMROGBWSA-N
MW256.69 g/mol
LogP1.81
Rot. Bonds4

About (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine

(E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine (PubChem CID 59018998) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine
PubChem CID59018998
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name(E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine
SMILESCN(C)/C(=C\[N+](=O)[O-])N(C)c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN4O2/c1-13(2)10(7-15(16)17)14(3)8-4-5-9(11)12-6-8/h4-7H,1-3H3/b10-7+
InChIKeyDBRIBJFYJWUXSY-JXMROGBWSA-N
XLogP1.81
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
6-chloro-N,N-dimethylpyridin-3-amine
CID 14116703
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
CID 174295631
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
CID 87286514
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
N'-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-1-ethylsulfanyl-2-nitroethenyl]-N'-methylethane-1,2-diamine
CID 21274568
1-N'-methyl-2-nitro-1-N'-pyridin-3-ylethene-1,1-diamine
CID 174278087

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine (CID 59018998) is (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine is CN(C)/C(=C\[N+](=O)[O-])N(C)c1ccc(Cl)nc1.
What is the InChIKey of (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine?
The InChIKey is DBRIBJFYJWUXSY-JXMROGBWSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-13(2)10(7-15(16)17)14(3)8-4-5-9(11)12-6-8/h4-7H,1-3H3/b10-7+.
What are the key properties of (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine?
(E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine has a molecular weight of 256.69 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-(6-chloro-3-pyridinyl)-1-N,1-N,1-N'-trimethyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 59018998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).