ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate

C9H14N6O4 — CID 14530471

IUPACethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(C)N)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C9H14N6O4/c1-3-19-9(16)13-6-4-5(14(2)11)7(15(17)18)8(10)12-6/h4H,3,11H2,1-2H3,(H3,10,12,13,16)
InChIKeyHEGGRRGGOVXSQM-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.45
Rot. Bonds4

About ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 14530471) has the molecular formula C9H14N6O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID14530471
Molecular FormulaC9H14N6O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Nameethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(C)N)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C9H14N6O4/c1-3-19-9(16)13-6-4-5(14(2)11)7(15(17)18)8(10)12-6/h4H,3,11H2,1-2H3,(H3,10,12,13,16)
InChIKeyHEGGRRGGOVXSQM-UHFFFAOYSA-N
XLogP0.45
TPSA149.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate (CID 14530471) is ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N(C)N)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is HEGGRRGGOVXSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O4/c1-3-19-9(16)13-6-4-5(14(2)11)7(15(17)18)8(10)12-6/h4H,3,11H2,1-2H3,(H3,10,12,13,16).
What are the key properties of ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 270.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 14530471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).