7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C19H14N4O3 — CID 90036111

IUPAC7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C19H14N4O3/c20-11-12-8-14-10-17-19(24)21-6-1-7-22(17)18(14)16(9-12)13-2-4-15(5-3-13)23(25)26/h2-5,8-10H,1,6-7H2,(H,21,24)
InChIKeySMKJKSVVHCSURO-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.22
Rot. Bonds2

About 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90036111) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90036111
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C19H14N4O3/c20-11-12-8-14-10-17-19(24)21-6-1-7-22(17)18(14)16(9-12)13-2-4-15(5-3-13)23(25)26/h2-5,8-10H,1,6-7H2,(H,21,24)
InChIKeySMKJKSVVHCSURO-UHFFFAOYSA-N
XLogP3.22
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90036111) is 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is SMKJKSVVHCSURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c20-11-12-8-14-10-17-19(24)21-6-1-7-22(17)18(14)16(9-12)13-2-4-15(5-3-13)23(25)26/h2-5,8-10H,1,6-7H2,(H,21,24).
What are the key properties of 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 346.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90036111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).