N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide

C17H19ClN2O3 — CID 4576199

IUPACN-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClN2O3/c18-14-6-13(20(22)23)1-2-15(14)19-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,19,21)
InChIKeyVRGZZPKXXOJUPC-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.40
Rot. Bonds3

About N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide

N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide (PubChem CID 4576199) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
PubChem CID4576199
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC NameN-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClN2O3/c18-14-6-13(20(22)23)1-2-15(14)19-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,19,21)
InChIKeyVRGZZPKXXOJUPC-UHFFFAOYSA-N
XLogP4.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-amino-N-(2-chloro-4-nitrophenyl)cyclopropane-1-carboxamide
CID 65464856
N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide
CID 107606816
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
N-(5-nitro-2-pyridinyl)adamantane-1-carboxamide
CID 4163230
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-amino-N-(2-chloro-4-nitrophenyl)-2-cyclopropylpropanamide
CID 54925136
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide (CID 4576199) is N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is VRGZZPKXXOJUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c18-14-6-13(20(22)23)1-2-15(14)19-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,19,21).
What are the key properties of N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide?
N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 334.80 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4576199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).