dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate

C16H13ClN2O7 — CID 168650419

IUPACdimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C=CC=C1
InChIInChI=1S/C16H13ClN2O7/c1-25-15(21)9-5-3-4-6-18(14(9)16(22)26-2)12-7-10(17)11(19(23)24)8-13(12)20/h3-8,20H,1-2H3
InChIKeyAKUZNFWIVLVDQQ-UHFFFAOYSA-N
MW380.74 g/mol
LogP2.44
Rot. Bonds4

About dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate (PubChem CID 168650419) has the molecular formula C16H13ClN2O7 and a molecular weight of 380.74 g/mol. Its IUPAC name is dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
PubChem CID168650419
Molecular FormulaC16H13ClN2O7
Molecular Weight380.74 g/mol
Exact Mass380.04
IUPAC Namedimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C=CC=C1
InChIInChI=1S/C16H13ClN2O7/c1-25-15(21)9-5-3-4-6-18(14(9)16(22)26-2)12-7-10(17)11(19(23)24)8-13(12)20/h3-8,20H,1-2H3
InChIKeyAKUZNFWIVLVDQQ-UHFFFAOYSA-N
XLogP2.44
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
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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Related Compounds

dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168648096
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
CID 168649496
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
dimethyl 1-[2-(bromomethyl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168650721

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate (CID 168650419) is dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate?
The InChIKey is AKUZNFWIVLVDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O7/c1-25-15(21)9-5-3-4-6-18(14(9)16(22)26-2)12-7-10(17)11(19(23)24)8-13(12)20/h3-8,20H,1-2H3.
What are the key properties of dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate has a molecular weight of 380.74 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).