1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine

C13H16N4O3 — CID 80814125

IUPAC1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCc2cc(C)on2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-14-11-5-4-6-12(13(11)17(18)19)15-8-10-7-9(2)20-16-10/h4-7,14-15H,3,8H2,1-2H3
InChIKeyCMTLSGNLYXCRCI-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.94
Rot. Bonds6

About 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80814125) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine
PubChem CID80814125
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCc2cc(C)on2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-14-11-5-4-6-12(13(11)17(18)19)15-8-10-7-9(2)20-16-10/h4-7,14-15H,3,8H2,1-2H3
InChIKeyCMTLSGNLYXCRCI-UHFFFAOYSA-N
XLogP2.94
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 47406152
5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
CID 65341784
1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80775963
6-hydrazinyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 80902807
6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101050
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 47406157
3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
CID 30147587
3-(ethylamino)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridine-2-sulfonamide
CID 103305089

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine (CID 80814125) is 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine is CCNc1cccc(NCc2cc(C)on2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is CMTLSGNLYXCRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-14-11-5-4-6-12(13(11)17(18)19)15-8-10-7-9(2)20-16-10/h4-7,14-15H,3,8H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 276.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80814125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).