4-nitro-2,6-dipropoxyaniline

C12H18N2O4 — CID 54333696

IUPAC4-nitro-2,6-dipropoxyaniline
SMILESCCCOc1cc([N+](=O)[O-])cc(OCCC)c1N
InChIInChI=1S/C12H18N2O4/c1-3-5-17-10-7-9(14(15)16)8-11(12(10)13)18-6-4-2/h7-8H,3-6,13H2,1-2H3
InChIKeyCHWYLJGRUSXOQK-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.75
Rot. Bonds7

About 4-nitro-2,6-dipropoxyaniline

4-nitro-2,6-dipropoxyaniline (PubChem CID 54333696) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-nitro-2,6-dipropoxyaniline.

Molecular Properties

Compound Name4-nitro-2,6-dipropoxyaniline
PubChem CID54333696
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-nitro-2,6-dipropoxyaniline
SMILESCCCOc1cc([N+](=O)[O-])cc(OCCC)c1N
InChIInChI=1S/C12H18N2O4/c1-3-5-17-10-7-9(14(15)16)8-11(12(10)13)18-6-4-2/h7-8H,3-6,13H2,1-2H3
InChIKeyCHWYLJGRUSXOQK-UHFFFAOYSA-N
XLogP2.75
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
2-(3-nitro-5-propoxyphenoxy)aniline
CID 80743976
2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline
CID 161328299
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
(4-nitrophenyl) 4-amino-2-propoxybenzoate
CID 178094574
2-amino-3-methoxy-5-nitrobenzenethiol
CID 71345154
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
4-bromo-2-nitro-1-propoxybenzene
CID 61373992

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,6-dipropoxyaniline?
The IUPAC name of 4-nitro-2,6-dipropoxyaniline (CID 54333696) is 4-nitro-2,6-dipropoxyaniline.
What is the SMILES notation for 4-nitro-2,6-dipropoxyaniline?
The canonical SMILES for 4-nitro-2,6-dipropoxyaniline is CCCOc1cc([N+](=O)[O-])cc(OCCC)c1N.
What is the InChIKey of 4-nitro-2,6-dipropoxyaniline?
The InChIKey is CHWYLJGRUSXOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-17-10-7-9(14(15)16)8-11(12(10)13)18-6-4-2/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 4-nitro-2,6-dipropoxyaniline?
4-nitro-2,6-dipropoxyaniline has a molecular weight of 254.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,6-dipropoxyaniline is sourced from PubChem (CID 54333696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).