1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone

C17H16N2O4 — CID 40677129

IUPAC1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H]2CCOc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O4/c1-11(20)12-6-7-15(16(10-12)19(21)22)18-14-8-9-23-17-5-3-2-4-13(14)17/h2-7,10,14,18H,8-9H2,1H3/t14-/m0/s1
InChIKeyFOGSRTNXCKQSPT-AWEZNQCLSA-N
MW312.33 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone

1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone (PubChem CID 40677129) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
PubChem CID40677129
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H]2CCOc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O4/c1-11(20)12-6-7-15(16(10-12)19(21)22)18-14-8-9-23-17-5-3-2-4-13(14)17/h2-7,10,14,18H,8-9H2,1H3/t14-/m0/s1
InChIKeyFOGSRTNXCKQSPT-AWEZNQCLSA-N
XLogP3.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.73
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

1-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenyl]ethanone
CID 115577788
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone
CID 39911963
3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 47006591
N-(4-chloro-3-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43719468
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-N-cyclopropyl-3-nitrobenzamide
CID 133435711
1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone
CID 32874382
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593
N-cyclopropyl-4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitrobenzamide
CID 51301435
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 51301434
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone (CID 40677129) is 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N[C@H]2CCOc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone?
The InChIKey is FOGSRTNXCKQSPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11(20)12-6-7-15(16(10-12)19(21)22)18-14-8-9-23-17-5-3-2-4-13(14)17/h2-7,10,14,18H,8-9H2,1H3/t14-/m0/s1.
What are the key properties of 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone has a molecular weight of 312.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 40677129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).