2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine

C10H13N3O3 — CID 80853654

IUPAC2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3/c11-8-2-1-3-9(10(8)13(14)15)12-7-4-5-16-6-7/h1-3,7,12H,4-6,11H2
InChIKeyLYSMQSMXJHPCHV-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.38
Rot. Bonds3

About 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine

2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine (PubChem CID 80853654) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
PubChem CID80853654
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2CCOC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3/c11-8-2-1-3-9(10(8)13(14)15)12-7-4-5-16-6-7/h1-3,7,12H,4-6,11H2
InChIKeyLYSMQSMXJHPCHV-UHFFFAOYSA-N
XLogP1.38
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(2,3-dihydro-1H-inden-2-yl)-2-nitrobenzene-1,3-diamine
CID 107855416
N-(3-chloro-2-nitrophenyl)oxan-4-amine
CID 104835729
2-nitro-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine
CID 80797856
2-amino-3-(oxolan-3-ylamino)benzamide
CID 115546663
3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258667
3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine
CID 80841593
N-(2,3-dichlorophenyl)oxolan-3-amine
CID 63331897
N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine
CID 104918098
N-(5-methoxy-2-nitrophenyl)oxolan-3-amine
CID 80714205
N-(2-fluorophenyl)oxolan-3-amine
CID 63332099
N-(3-fluoro-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377810
4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
CID 81131567

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine?
The IUPAC name of 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine (CID 80853654) is 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine is Nc1cccc(NC2CCOC2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine?
The InChIKey is LYSMQSMXJHPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-8-2-1-3-9(10(8)13(14)15)12-7-4-5-16-6-7/h1-3,7,12H,4-6,11H2.
What are the key properties of 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine?
2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine has a molecular weight of 223.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 80853654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).