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

C19H17N3O3 — CID 18715680

IUPAC(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(Cc3cccc([N+](=O)[O-])c3)C[C@H]1CO2
InChIInChI=1S/C19H17N3O3/c20-8-13-4-5-19-17(7-13)18-11-21(10-15(18)12-25-19)9-14-2-1-3-16(6-14)22(23)24/h1-7,15,18H,9-12H2/t15-,18+/m0/s1
InChIKeyFIFCSXLFVDRTAQ-MAUKXSAKSA-N
MW335.36 g/mol
LogP3.07
Rot. Bonds3

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

(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (PubChem CID 18715680) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.

Molecular Properties

Compound Name(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
PubChem CID18715680
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(Cc3cccc([N+](=O)[O-])c3)C[C@H]1CO2
InChIInChI=1S/C19H17N3O3/c20-8-13-4-5-19-17(7-13)18-11-21(10-15(18)12-25-19)9-14-2-1-3-16(6-14)22(23)24/h1-7,15,18H,9-12H2/t15-,18+/m0/s1
InChIKeyFIFCSXLFVDRTAQ-MAUKXSAKSA-N
XLogP3.07
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The IUPAC name of (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (CID 18715680) is (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.
What is the SMILES notation for (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The canonical SMILES for (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is N#Cc1ccc2c(c1)[C@@H]1CN(Cc3cccc([N+](=O)[O-])c3)C[C@H]1CO2.
What is the InChIKey of (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The InChIKey is FIFCSXLFVDRTAQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H17N3O3/c20-8-13-4-5-19-17(7-13)18-11-21(10-15(18)12-25-19)9-14-2-1-3-16(6-14)22(23)24/h1-7,15,18H,9-12H2/t15-,18+/m0/s1.
What are the key properties of (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is sourced from PubChem (CID 18715680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).