4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide

C13H16ClN3O4 — CID 62154118

IUPAC4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CCCO1
InChIInChI=1S/C13H16ClN3O4/c1-7(11-3-2-4-21-11)16-13(18)8-5-9(14)12(15)10(6-8)17(19)20/h5-7,11H,2-4,15H2,1H3,(H,16,18)
InChIKeyJWCJBACCAQJEAS-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.13
Rot. Bonds4

About 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide

4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide (PubChem CID 62154118) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
PubChem CID62154118
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CCCO1
InChIInChI=1S/C13H16ClN3O4/c1-7(11-3-2-4-21-11)16-13(18)8-5-9(14)12(15)10(6-8)17(19)20/h5-7,11H,2-4,15H2,1H3,(H,16,18)
InChIKeyJWCJBACCAQJEAS-UHFFFAOYSA-N
XLogP2.13
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 51683131
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
3-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62680373
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
1-methyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]pyrazole-5-carboxamide
CID 4769963
5-amino-2-chloro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533754
3-chloro-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103735000
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
CID 62199360
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
2-amino-6-chloro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 63660237

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The IUPAC name of 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide (CID 62154118) is 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide is CC(NC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CCCO1.
What is the InChIKey of 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The InChIKey is JWCJBACCAQJEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-7(11-3-2-4-21-11)16-13(18)8-5-9(14)12(15)10(6-8)17(19)20/h5-7,11H,2-4,15H2,1H3,(H,16,18).
What are the key properties of 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide has a molecular weight of 313.74 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide is sourced from PubChem (CID 62154118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).