(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C11H9NO4 — CID 125453709

IUPAC(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2Cc3c(cccc3[N+](=O)[O-])[C@H]21
InChIInChI=1S/C11H9NO4/c13-11(14)10-7-4-6-5(9(7)10)2-1-3-8(6)12(15)16/h1-3,7,9-10H,4H2,(H,13,14)/t7-,9-,10-/m1/s1
InChIKeyNBBLBAZFTMEAGR-SZEHBUNVSA-N
MW219.20 g/mol
LogP1.57
Rot. Bonds2

About (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 125453709) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID125453709
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2Cc3c(cccc3[N+](=O)[O-])[C@H]21
InChIInChI=1S/C11H9NO4/c13-11(14)10-7-4-6-5(9(7)10)2-1-3-8(6)12(15)16/h1-3,7,9-10H,4H2,(H,13,14)/t7-,9-,10-/m1/s1
InChIKeyNBBLBAZFTMEAGR-SZEHBUNVSA-N
XLogP1.57
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Related Compounds

(1R,1aS,6aS)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453711
5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 126822118
5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 10846656
(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134948826
2-hydroxy-4-nitro-2,3-dihydroinden-1-one
CID 154380962
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
(4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid
CID 56992707
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
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
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
methyl (2R)-4-nitro-2,3-dihydro-1H-indene-2-carboxylate
CID 95479919
(3S)-4-nitro-3H-indazole-3-carboxylic acid
CID 97056358

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 125453709) is (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@@H]1[C@@H]2Cc3c(cccc3[N+](=O)[O-])[C@H]21.
What is the InChIKey of (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is NBBLBAZFTMEAGR-SZEHBUNVSA-N. The full InChI is InChI=1S/C11H9NO4/c13-11(14)10-7-4-6-5(9(7)10)2-1-3-8(6)12(15)16/h1-3,7,9-10H,4H2,(H,13,14)/t7-,9-,10-/m1/s1.
What are the key properties of (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 125453709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).