ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate

C16H16ClN3O7 — CID 124928066

IUPACethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C(=O)OCC)c2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C16H16ClN3O7/c1-4-26-15(22)10-8-19(18(3)16(23)27-5-2)12-7-11(17)13(20(24)25)6-9(12)14(10)21/h6-8H,4-5H2,1-3H3
InChIKeyVUCBGAKSDYXIPW-UHFFFAOYSA-N
MW397.77 g/mol
LogP2.46
Rot. Bonds5

About ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate

ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 124928066) has the molecular formula C16H16ClN3O7 and a molecular weight of 397.77 g/mol. Its IUPAC name is ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate
PubChem CID124928066
Molecular FormulaC16H16ClN3O7
Molecular Weight397.77 g/mol
Exact Mass397.07
IUPAC Nameethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(N(C)C(=O)OCC)c2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C16H16ClN3O7/c1-4-26-15(22)10-8-19(18(3)16(23)27-5-2)12-7-11(17)13(20(24)25)6-9(12)14(10)21/h6-8H,4-5H2,1-3H3
InChIKeyVUCBGAKSDYXIPW-UHFFFAOYSA-N
XLogP2.46
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate (CID 124928066) is ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(N(C)C(=O)OCC)c2cc(Cl)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is VUCBGAKSDYXIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O7/c1-4-26-15(22)10-8-19(18(3)16(23)27-5-2)12-7-11(17)13(20(24)25)6-9(12)14(10)21/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate?
ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 397.77 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 124928066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).