(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C11H11ClN4O4 — CID 125138515

IUPAC(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESNC(=O)C1=NO[C@@H](CNc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11ClN4O4/c12-6-1-2-8(10(3-6)16(18)19)14-5-7-4-9(11(13)17)15-20-7/h1-3,7,14H,4-5H2,(H2,13,17)/t7-/m1/s1
InChIKeyXFAGNAPMYIZYJJ-SSDOTTSWSA-N
MW298.69 g/mol
LogP1.29
Rot. Bonds5

About (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 125138515) has the molecular formula C11H11ClN4O4 and a molecular weight of 298.69 g/mol. Its IUPAC name is (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID125138515
Molecular FormulaC11H11ClN4O4
Molecular Weight298.69 g/mol
Exact Mass298.05
IUPAC Name(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESNC(=O)C1=NO[C@@H](CNc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H11ClN4O4/c12-6-1-2-8(10(3-6)16(18)19)14-5-7-4-9(11(13)17)15-20-7/h1-3,7,14H,4-5H2,(H2,13,17)/t7-/m1/s1
InChIKeyXFAGNAPMYIZYJJ-SSDOTTSWSA-N
XLogP1.29
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
2-[(4-chloro-2-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81412428
2-(4-chloro-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9195708

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 125138515) is (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is NC(=O)C1=NO[C@@H](CNc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is XFAGNAPMYIZYJJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11ClN4O4/c12-6-1-2-8(10(3-6)16(18)19)14-5-7-4-9(11(13)17)15-20-7/h1-3,7,14H,4-5H2,(H2,13,17)/t7-/m1/s1.
What are the key properties of (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 298.69 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-chloro-2-nitroanilino)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 125138515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).