methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate

C16H14ClN3O6 — CID 4319931

IUPACmethyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC2)n1
InChIInChI=1S/C16H14ClN3O6/c1-25-16(22)13-8-26-14(18-13)7-19(9-2-3-9)15(21)11-5-4-10(20(23)24)6-12(11)17/h4-6,8-9H,2-3,7H2,1H3
InChIKeyBBWNORLXACXOAI-UHFFFAOYSA-N
MW379.76 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 4319931) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID4319931
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Namemethyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC2)n1
InChIInChI=1S/C16H14ClN3O6/c1-25-16(22)13-8-26-14(18-13)7-19(9-2-3-9)15(21)11-5-4-10(20(23)24)6-12(11)17/h4-6,8-9H,2-3,7H2,1H3
InChIKeyBBWNORLXACXOAI-UHFFFAOYSA-N
XLogP2.83
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate
CID 42766600
methyl 2-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197485
2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 1195801
2-chloro-N-cyclopropyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 37484213
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 5109294
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 60732997
2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 62877600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate (CID 4319931) is methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C2CC2)n1.
What is the InChIKey of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is BBWNORLXACXOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-25-16(22)13-8-26-14(18-13)7-19(9-2-3-9)15(21)11-5-4-10(20(23)24)6-12(11)17/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 379.76 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 4319931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).