methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate

C14H17N3O4 — CID 155574552

IUPACmethyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate
SMILESC/C=C(C(=C/CC)\Nc1ccc(C(=O)OC)cn1)/[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-4-6-11(12(5-2)17(19)20)16-13-8-7-10(9-15-13)14(18)21-3/h5-9H,4H2,1-3H3,(H,15,16)/b11-6+,12-5+
InChIKeyAWOLIAMBGJWHPR-HFQMJBPSSA-N
MW291.31 g/mol
LogP2.75
Rot. Bonds6

About methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate

methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate (PubChem CID 155574552) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate
PubChem CID155574552
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate
SMILESC/C=C(C(=C/CC)\Nc1ccc(C(=O)OC)cn1)/[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-4-6-11(12(5-2)17(19)20)16-13-8-7-10(9-15-13)14(18)21-3/h5-9H,4H2,1-3H3,(H,15,16)/b11-6+,12-5+
InChIKeyAWOLIAMBGJWHPR-HFQMJBPSSA-N
XLogP2.75
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate (CID 155574552) is methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate is C/C=C(C(=C/CC)\Nc1ccc(C(=O)OC)cn1)/[N+](=O)[O-].
What is the InChIKey of methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is AWOLIAMBGJWHPR-HFQMJBPSSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-6-11(12(5-2)17(19)20)16-13-8-7-10(9-15-13)14(18)21-3/h5-9H,4H2,1-3H3,(H,15,16)/b11-6+,12-5+.
What are the key properties of methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate?
methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 155574552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).