(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone

C10H8N2O5 — CID 161398002

IUPAC(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone
SMILESNc1cccc(C(=O)C2OC=CO2)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c11-7-3-1-2-6(8(7)12(14)15)9(13)10-16-4-5-17-10/h1-5,10H,11H2
InChIKeyVTWBPCGSFBFJAN-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.20
Rot. Bonds3

About (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone

(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone (PubChem CID 161398002) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone
PubChem CID161398002
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone
SMILESNc1cccc(C(=O)C2OC=CO2)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c11-7-3-1-2-6(8(7)12(14)15)9(13)10-16-4-5-17-10/h1-5,10H,11H2
InChIKeyVTWBPCGSFBFJAN-UHFFFAOYSA-N
XLogP1.20
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 170836479
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CID 106673811
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3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
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CID 115548193
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CID 67708329
3-amino-N-(2-ethylcyclopropyl)-2-nitrobenzamide
CID 114109641
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
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(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
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CID 113333576

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone?
The IUPAC name of (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone (CID 161398002) is (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone.
What is the SMILES notation for (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone?
The canonical SMILES for (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone is Nc1cccc(C(=O)C2OC=CO2)c1[N+](=O)[O-].
What is the InChIKey of (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone?
The InChIKey is VTWBPCGSFBFJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c11-7-3-1-2-6(8(7)12(14)15)9(13)10-16-4-5-17-10/h1-5,10H,11H2.
What are the key properties of (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone?
(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone has a molecular weight of 236.18 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone is sourced from PubChem (CID 161398002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).