[(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone

C24H21N3O4 — CID 122218167

IUPAC[(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H]2[C@@H](Nc3ccc([N+](=O)[O-])cc3)c3ccccc3O[C@@H]21
InChIInChI=1S/C24H21N3O4/c28-23(16-6-2-1-3-7-16)26-15-14-20-22(19-8-4-5-9-21(19)31-24(20)26)25-17-10-12-18(13-11-17)27(29)30/h1-13,20,22,24-25H,14-15H2/t20-,22+,24+/m1/s1
InChIKeyXGJKQDPYDNXLFX-SFLYRZDNSA-N
MW415.45 g/mol
LogP4.63
Rot. Bonds4

About [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone

[(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone (PubChem CID 122218167) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone
PubChem CID122218167
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H]2[C@@H](Nc3ccc([N+](=O)[O-])cc3)c3ccccc3O[C@@H]21
InChIInChI=1S/C24H21N3O4/c28-23(16-6-2-1-3-7-16)26-15-14-20-22(19-8-4-5-9-21(19)31-24(20)26)25-17-10-12-18(13-11-17)27(29)30/h1-13,20,22,24-25H,14-15H2/t20-,22+,24+/m1/s1
InChIKeyXGJKQDPYDNXLFX-SFLYRZDNSA-N
XLogP4.63
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.63
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

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CID 139044361
[3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone
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CID 134049478
(9S,10S)-10-(4-nitroanilino)-9,10-dihydrophenanthren-9-ol
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CID 22154223
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(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
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[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 19607772
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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
The IUPAC name of [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone (CID 122218167) is [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@@H]2[C@@H](Nc3ccc([N+](=O)[O-])cc3)c3ccccc3O[C@@H]21.
What is the InChIKey of [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
The InChIKey is XGJKQDPYDNXLFX-SFLYRZDNSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-23(16-6-2-1-3-7-16)26-15-14-20-22(19-8-4-5-9-21(19)31-24(20)26)25-17-10-12-18(13-11-17)27(29)30/h1-13,20,22,24-25H,14-15H2/t20-,22+,24+/m1/s1.
What are the key properties of [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
[(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone has a molecular weight of 415.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9aS)-4-(4-nitroanilino)-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone is sourced from PubChem (CID 122218167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).