5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine

C20H14N2O2 — CID 23660786

IUPAC5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H14N2O2/c21-17-9-15-16(10-18(17)22(23)24)20-13-7-3-1-5-11(13)19(15)12-6-2-4-8-14(12)20/h1-10,19-20H,21H2
InChIKeyALKSFCRKENAOFQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.16
Rot. Bonds1

About 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine

5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine (PubChem CID 23660786) has the molecular formula C20H14N2O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine.

Molecular Properties

Compound Name5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine
PubChem CID23660786
Molecular FormulaC20H14N2O2
Molecular Weight314.34 g/mol
Exact Mass314.11
IUPAC Name5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H14N2O2/c21-17-9-15-16(10-18(17)22(23)24)20-13-7-3-1-5-11(13)19(15)12-6-2-4-8-14(12)20/h1-10,19-20H,21H2
InChIKeyALKSFCRKENAOFQ-UHFFFAOYSA-N
XLogP4.16
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
CID 23660787
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
5-amino-2,4-dinitrobenzenethiol
CID 88541379
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
acetylene;2-nitroaniline
CID 142135116
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
2-nitro-5-pyridin-2-ylaniline
CID 89158283
5-methoxy-2-nitro-4-phenyldiazenylaniline
CID 21393323
2-nitro-5-phenylselanylaniline
CID 20560300
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862

Frequently Asked Questions

What is the IUPAC name of 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine?
The IUPAC name of 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine (CID 23660786) is 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine.
What is the SMILES notation for 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine?
The canonical SMILES for 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine is Nc1cc2c(cc1[N+](=O)[O-])C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine?
The InChIKey is ALKSFCRKENAOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2/c21-17-9-15-16(10-18(17)22(23)24)20-13-7-3-1-5-11(13)19(15)12-6-2-4-8-14(12)20/h1-10,19-20H,21H2.
What are the key properties of 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine?
5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine has a molecular weight of 314.34 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine is sourced from PubChem (CID 23660786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).