2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate

C9H12N4O2 — CID 142116410

IUPAC2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCCc1cccnc1
InChIInChI=1S/C9H12N4O2/c10-8(11)13-9(14)15-5-3-7-2-1-4-12-6-7/h1-2,4,6H,3,5H2,(H4,10,11,13,14)
InChIKeyMXUJCZPBNWIQKW-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.03
Rot. Bonds3

About 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate

2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate (PubChem CID 142116410) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate
PubChem CID142116410
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCCc1cccnc1
InChIInChI=1S/C9H12N4O2/c10-8(11)13-9(14)15-5-3-7-2-1-4-12-6-7/h1-2,4,6H,3,5H2,(H4,10,11,13,14)
InChIKeyMXUJCZPBNWIQKW-UHFFFAOYSA-N
XLogP0.03
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

pyridine;2-pyridin-3-ylethyl acetate
CID 23213945
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
2-(2-pyridin-3-ylethoxy)acetic acid
CID 83530002
O-(2-pyridin-3-ylethyl)hydroxylamine;dihydrochloride
CID 45158549
2-pyridin-3-ylethyl 3-aminothiophene-2-carboxylate
CID 63263035
2-pyridin-3-ylethyl 3-amino-2-methylbenzoate
CID 63262806
2-pyridin-3-ylethyl 3-amino-4-bromobenzoate
CID 63263115
2-pyridin-3-ylethyl quinoline-4-carboxylate
CID 127257423
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
N-ethoxy-3-pyridin-3-ylpropanamide
CID 60717875
2-pyridin-3-ylethyl 5-amino-2-methylpyridine-3-carboxylate
CID 55169977
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate?
The IUPAC name of 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate (CID 142116410) is 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate?
The canonical SMILES for 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCCc1cccnc1.
What is the InChIKey of 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate?
The InChIKey is MXUJCZPBNWIQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c10-8(11)13-9(14)15-5-3-7-2-1-4-12-6-7/h1-2,4,6H,3,5H2,(H4,10,11,13,14).
What are the key properties of 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate?
2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate has a molecular weight of 208.22 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 142116410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).