[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

C19H20Cl2N2O5 — CID 98220749

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20Cl2N2O5/c20-14-4-13(23(26)27)1-2-15(14)22-16(24)9-28-17(25)18-5-11-3-12(6-18)8-19(21,7-11)10-18/h1-2,4,11-12H,3,5-10H2,(H,22,24)/t11-,12-,18?,19?/m1/s1
InChIKeyIXRNEILKEVJECK-TYGXQLQZSA-N
MW427.28 g/mol
LogP4.31
Rot. Bonds5

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 98220749) has the molecular formula C19H20Cl2N2O5 and a molecular weight of 427.28 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
PubChem CID98220749
Molecular FormulaC19H20Cl2N2O5
Molecular Weight427.28 g/mol
Exact Mass426.07
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20Cl2N2O5/c20-14-4-13(23(26)27)1-2-15(14)22-16(24)9-28-17(25)18-5-11-3-12(6-18)8-19(21,7-11)10-18/h1-2,4,11-12H,3,5-10H2,(H,22,24)/t11-,12-,18?,19?/m1/s1
InChIKeyIXRNEILKEVJECK-TYGXQLQZSA-N
XLogP4.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
CID 4576199
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589080
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98301041
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5145434
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8881373
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (CID 98220749) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is IXRNEILKEVJECK-TYGXQLQZSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5/c20-14-4-13(23(26)27)1-2-15(14)22-16(24)9-28-17(25)18-5-11-3-12(6-18)8-19(21,7-11)10-18/h1-2,4,11-12H,3,5-10H2,(H,22,24)/t11-,12-,18?,19?/m1/s1.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 427.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98220749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).