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

C27H18N2O6 — CID 130229980

IUPAC2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESO=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].c1ccc2c(c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H14.C7H4N2O6/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-12,19-20H;1-3H,(H,10,11)
InChIKeySNBSRZFARMZEID-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.88
Rot. Bonds3

About 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

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 (PubChem CID 130229980) has the molecular formula C27H18N2O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID130229980
Molecular FormulaC27H18N2O6
Molecular Weight466.45 g/mol
Exact Mass466.12
IUPAC Name2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESO=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].c1ccc2c(c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H14.C7H4N2O6/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-12,19-20H;1-3H,(H,10,11)
InChIKeySNBSRZFARMZEID-UHFFFAOYSA-N
XLogP5.88
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.88
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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Related Compounds

2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
benzene;2-nitrobenzoic acid
CID 19891435
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitro-N-phenylbenzamide
CID 18931494
CID 70569621
CID 70569621
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
2-azido-3-nitrobenzoic acid
CID 136655529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].c1ccc2c(c1)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is SNBSRZFARMZEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14.C7H4N2O6/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-12,19-20H;1-3H,(H,10,11).
What are the key properties of 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?
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 has a molecular weight of 466.45 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130229980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).