2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

C20H19N3O3 — CID 22622632

IUPAC2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)C1CN(CCc3cccc([N+](=O)[O-])c3)CC1CO2
InChIInChI=1S/C20H19N3O3/c21-10-15-4-5-20-18(9-15)19-12-22(11-16(19)13-26-20)7-6-14-2-1-3-17(8-14)23(24)25/h1-5,8-9,16,19H,6-7,11-13H2
InChIKeyCAYLLCZLVYDCBQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.12
Rot. Bonds4

About 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (PubChem CID 22622632) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
PubChem CID22622632
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)C1CN(CCc3cccc([N+](=O)[O-])c3)CC1CO2
InChIInChI=1S/C20H19N3O3/c21-10-15-4-5-20-18(9-15)19-12-22(11-16(19)13-26-20)7-6-14-2-1-3-17(8-14)23(24)25/h1-5,8-9,16,19H,6-7,11-13H2
InChIKeyCAYLLCZLVYDCBQ-UHFFFAOYSA-N
XLogP3.12
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

S-33138
CID 9841864
N-[4-[2-[(3Ar,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]acetamide
CID 9820327
rel-N-[4-[2-[(3aS,9bR)-8-Cyano-1,3a,4,9b-tetrahydro[1]benzopyrano[3,4-c]pyrrol-2(3H)-yl]ethyl]phenyl]acetamide
CID 18702008
N-[4-[[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide
CID 9841203
N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide
CID 17867626
N-[4-[(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)methyl]phenyl]acetamide
CID 18702007
(3aS,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 18715674
2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22622605
(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22876327
N-[4-[[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]methyl]phenyl]acetamide
CID 44305123
1-[[4-[(3-Nitrophenyl)methoxy]phenyl]methyl]pyrrolidine
CID 45280872
1-[[4-[(3-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280876

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The IUPAC name of 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (CID 22622632) is 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.
What is the SMILES notation for 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The canonical SMILES for 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is N#Cc1ccc2c(c1)C1CN(CCc3cccc([N+](=O)[O-])c3)CC1CO2.
What is the InChIKey of 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The InChIKey is CAYLLCZLVYDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-10-15-4-5-20-18(9-15)19-12-22(11-16(19)13-26-20)7-6-14-2-1-3-17(8-14)23(24)25/h1-5,8-9,16,19H,6-7,11-13H2.
What are the key properties of 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is sourced from PubChem (CID 22622632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).