1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone

C14H18N2O4 — CID 38743490

IUPAC1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H](C)[C@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-9(14-4-3-7-20-14)15-12-6-5-11(10(2)17)8-13(12)16(18)19/h5-6,8-9,14-15H,3-4,7H2,1-2H3/t9-,14-/m1/s1
InChIKeyFEXQAFDHNWRPOE-YMTOWFKASA-N
MW278.31 g/mol
LogP2.78
Rot. Bonds5

About 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone

1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone (PubChem CID 38743490) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
PubChem CID38743490
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H](C)[C@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-9(14-4-3-7-20-14)15-12-6-5-11(10(2)17)8-13(12)16(18)19/h5-6,8-9,14-15H,3-4,7H2,1-2H3/t9-,14-/m1/s1
InChIKeyFEXQAFDHNWRPOE-YMTOWFKASA-N
XLogP2.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
CID 25337190
3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide
CID 124606824
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-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 51683131
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
CID 115542172
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone (CID 38743490) is 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone is CC(=O)c1ccc(N[C@H](C)[C@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone?
The InChIKey is FEXQAFDHNWRPOE-YMTOWFKASA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(14-4-3-7-20-14)15-12-6-5-11(10(2)17)8-13(12)16(18)19/h5-6,8-9,14-15H,3-4,7H2,1-2H3/t9-,14-/m1/s1.
What are the key properties of 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone?
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone is sourced from PubChem (CID 38743490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).