ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate

C16H18N6O4 — CID 14530472

IUPACethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(C)/N=C/c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C16H18N6O4/c1-3-26-16(23)20-13-9-12(14(22(24)25)15(17)19-13)21(2)18-10-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H3,17,19,20,23)/b18-10+
InChIKeyGJFZQPGGVILGMX-VCHYOVAHSA-N
MW358.36 g/mol
LogP2.61
Rot. Bonds6

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

ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 14530472) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
PubChem CID14530472
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nameethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(C)/N=C/c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C16H18N6O4/c1-3-26-16(23)20-13-9-12(14(22(24)25)15(17)19-13)21(2)18-10-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H3,17,19,20,23)/b18-10+
InChIKeyGJFZQPGGVILGMX-VCHYOVAHSA-N
XLogP2.61
TPSA135.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate (CID 14530472) is ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N(C)/N=C/c2ccccc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is GJFZQPGGVILGMX-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-3-26-16(23)20-13-9-12(14(22(24)25)15(17)19-13)21(2)18-10-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H3,17,19,20,23)/b18-10+.
What are the key properties of ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 358.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 14530472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).