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

C19H18ClN3O3 — CID 18715679

IUPAC(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(Cc3cccc([N+](=O)[O-])c3)C[C@H]1CO2
InChIInChI=1S/C19H17N3O3.ClH/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;1H/t15-,18+;/m0./s1
InChIKeyJFCYSRNSFFFLOJ-QVNYQEOOSA-N
MW371.82 g/mol
LogP3.50
Rot. Bonds3

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

(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (PubChem CID 18715679) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 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;hydrochloride.

Molecular Properties

Compound Name(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
PubChem CID18715679
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(Cc3cccc([N+](=O)[O-])c3)C[C@H]1CO2
InChIInChI=1S/C19H17N3O3.ClH/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;1H/t15-,18+;/m0./s1
InChIKeyJFCYSRNSFFFLOJ-QVNYQEOOSA-N
XLogP3.50
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.50
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;hydrochloride?
The IUPAC name of (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (CID 18715679) is (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride.
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;hydrochloride?
The canonical SMILES for (3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride is Cl.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;hydrochloride?
The InChIKey is JFCYSRNSFFFLOJ-QVNYQEOOSA-N. The full InChI is InChI=1S/C19H17N3O3.ClH/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;1H/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;hydrochloride?
(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride has a molecular weight of 371.82 g/mol, XLogP of 3.50, 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;hydrochloride is sourced from PubChem (CID 18715679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).