[[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane

C11H16ClN3O2 — CID 169269119

IUPAC[[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane
SMILESC/N=C(\NOC=O)c1nc(Cl)ccc1C.CC
InChIInChI=1S/C9H10ClN3O2.C2H6/c1-6-3-4-7(10)12-8(6)9(11-2)13-15-5-14;1-2/h3-5H,1-2H3,(H,11,13);1-2H3
InChIKeyPLYXVCMRFAJGQO-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.12
Rot. Bonds3

About [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane

[[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane (PubChem CID 169269119) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane.

Molecular Properties

Compound Name[[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane
PubChem CID169269119
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name[[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane
SMILESC/N=C(\NOC=O)c1nc(Cl)ccc1C.CC
InChIInChI=1S/C9H10ClN3O2.C2H6/c1-6-3-4-7(10)12-8(6)9(11-2)13-15-5-14;1-2/h3-5H,1-2H3,(H,11,13);1-2H3
InChIKeyPLYXVCMRFAJGQO-UHFFFAOYSA-N
XLogP2.12
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate
CID 169269120
potassium 6-chloro-3-methylpyridine-2-carboxylate
CID 86707308
6-chloro-N-(dimethylaminomethylidene)-3-methylpyridine-2-carboxamide
CID 155340933
6-chloro-N,N,3-trimethylpyridine-2-carboxamide
CID 129104169
propan-2-yl 6-chloro-3-methylpyridine-2-carboxylate
CID 155594307
[[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate
CID 169270054
[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten
CID 169268827
2,6-dichloro-3-methylpyridine
CID 817088
2,6-dichloro-3-methylpyridine;hydrochloride
CID 45382145
methyl 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-3-oxopropanoate
CID 89404313
6-chloro-3-methyl-N-(1-methylsulfanylpiperidin-4-yl)pyridine-2-carboxamide
CID 170610852
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485085

Frequently Asked Questions

What is the IUPAC name of [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane?
The IUPAC name of [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane (CID 169269119) is [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane.
What is the SMILES notation for [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane?
The canonical SMILES for [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane is C/N=C(\NOC=O)c1nc(Cl)ccc1C.CC.
What is the InChIKey of [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane?
The InChIKey is PLYXVCMRFAJGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2.C2H6/c1-6-3-4-7(10)12-8(6)9(11-2)13-15-5-14;1-2/h3-5H,1-2H3,(H,11,13);1-2H3.
What are the key properties of [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane?
[[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane has a molecular weight of 257.72 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-(6-chloro-3-methyl-2-pyridinyl)-N-methylcarbonimidoyl]amino] formate;ethane is sourced from PubChem (CID 169269119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).