methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate

C16H15N3O5 — CID 4247274

IUPACmethyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C16H15N3O5/c1-24-15(20)8-10-18(14-7-2-3-9-17-14)16(21)12-5-4-6-13(11-12)19(22)23/h2-7,9,11H,8,10H2,1H3
InChIKeyYNBGDUSOSUQWJN-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.20
Rot. Bonds6

About methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate

methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate (PubChem CID 4247274) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
PubChem CID4247274
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C16H15N3O5/c1-24-15(20)8-10-18(14-7-2-3-9-17-14)16(21)12-5-4-6-13(11-12)19(22)23/h2-7,9,11H,8,10H2,1H3
InChIKeyYNBGDUSOSUQWJN-UHFFFAOYSA-N
XLogP2.20
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
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'}

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Related Compounds

Benzamide, 4-nitro-N-2-pyridinyl-
CID 101345
(4-Methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 915890
(E)-3-(3-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478715
N-benzyl-4-nitro-N-pyridin-2-ylbenzamide
CID 779818
(3-Nitrophenyl)(4-(2-pyrimidinyl)-1-piperazinyl)methanone
CID 727064
N-(4-(Methylamino)-3-nitrobenzoyl)-N-2-pyridinyl-beta-alanine ethyl ester
CID 11079230
N-(3-Amino-4-(methylamino)benzoyl)-N-2-pyridinyl-beta-alanine ethyl ester
CID 11982993
N-benzyl-2-nitro-N-pyridin-2-ylbenzamide
CID 681759
N-(4-methylpyridin-2-yl)-2-nitrobenzamide
CID 691766
(2-Methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878074
1-(3-Nitrobenzoyl)-4-(2-pyridinyl)piperazine
CID 883780

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
The IUPAC name of methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate (CID 4247274) is methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate is COC(=O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
The InChIKey is YNBGDUSOSUQWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-24-15(20)8-10-18(14-7-2-3-9-17-14)16(21)12-5-4-6-13(11-12)19(22)23/h2-7,9,11H,8,10H2,1H3.
What are the key properties of methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate has a molecular weight of 329.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-nitrobenzoyl)-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 4247274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).