2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine

C10H13ClN4O2 — CID 173269844

IUPAC2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
SMILESCC(NCCc1ccc(Cl)nc1)=C(N)[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O2/c1-7(10(12)15(16)17)13-5-4-8-2-3-9(11)14-6-8/h2-3,6,13H,4-5,12H2,1H3
InChIKeyPBBADNBHOOCFJB-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.29
Rot. Bonds5

About 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine

2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine (PubChem CID 173269844) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
PubChem CID173269844
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
SMILESCC(NCCc1ccc(Cl)nc1)=C(N)[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O2/c1-7(10(12)15(16)17)13-5-4-8-2-3-9(11)14-6-8/h2-3,6,13H,4-5,12H2,1H3
InChIKeyPBBADNBHOOCFJB-UHFFFAOYSA-N
XLogP1.29
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.29
H-Bond Donors ≤ 52
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

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
3-amino-N-[2-(6-chloro-3-pyridinyl)ethyl]naphthalene-2-carboxamide;hydrochloride
CID 91645125
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate
CID 133369214
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
CID 57013624
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
2-[(6-chloro-3-pyridinyl)methyl]-1-(2-phenylethyl)guanidine
CID 111041913
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine?
The IUPAC name of 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine (CID 173269844) is 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine?
The canonical SMILES for 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine is CC(NCCc1ccc(Cl)nc1)=C(N)[N+](=O)[O-].
What is the InChIKey of 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine?
The InChIKey is PBBADNBHOOCFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-7(10(12)15(16)17)13-5-4-8-2-3-9(11)14-6-8/h2-3,6,13H,4-5,12H2,1H3.
What are the key properties of 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine?
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine has a molecular weight of 256.69 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine is sourced from PubChem (CID 173269844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).