methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate

C16H14ClN3O5 — CID 3784097

IUPACmethyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C16H14ClN3O5/c1-25-15(21)7-9-19(14-4-2-3-8-18-14)16(22)11-5-6-12(17)13(10-11)20(23)24/h2-6,8,10H,7,9H2,1H3
InChIKeyZHKTUCMMYLVJAR-UHFFFAOYSA-N
MW363.76 g/mol
LogP2.85
Rot. Bonds6

About methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate

methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate (PubChem CID 3784097) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
PubChem CID3784097
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Namemethyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C16H14ClN3O5/c1-25-15(21)7-9-19(14-4-2-3-8-18-14)16(22)11-5-6-12(17)13(10-11)20(23)24/h2-6,8,10H,7,9H2,1H3
InChIKeyZHKTUCMMYLVJAR-UHFFFAOYSA-N
XLogP2.85
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.85
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

ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199
4-chloro-N-(2-hydroxyphenyl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 108732452
methyl 3-[(1,2-dimethylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 86298230
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride
CID 71258111
4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
CID 3113449
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide
CID 4590979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
The IUPAC name of methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate (CID 3784097) is methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate is COC(=O)CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
The InChIKey is ZHKTUCMMYLVJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-25-15(21)7-9-19(14-4-2-3-8-18-14)16(22)11-5-6-12(17)13(10-11)20(23)24/h2-6,8,10H,7,9H2,1H3.
What are the key properties of methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate?
methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate has a molecular weight of 363.76 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 3784097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).