1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine

C12H16N4O3 — CID 82939171

IUPAC1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
SMILESCC(CN(C)C)Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H16N4O3/c1-8(7-15(2)3)13-12-14-10-5-4-9(16(17)18)6-11(10)19-12/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyABZJRAXQGYVDPT-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.10
Rot. Bonds5

About 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine

1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine (PubChem CID 82939171) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
PubChem CID82939171
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
SMILESCC(CN(C)C)Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H16N4O3/c1-8(7-15(2)3)13-12-14-10-5-4-9(16(17)18)6-11(10)19-12/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyABZJRAXQGYVDPT-UHFFFAOYSA-N
XLogP2.10
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
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,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79882021
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881720
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79884200
N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881717
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine?
The IUPAC name of 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine (CID 82939171) is 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine is CC(CN(C)C)Nc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine?
The InChIKey is ABZJRAXQGYVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8(7-15(2)3)13-12-14-10-5-4-9(16(17)18)6-11(10)19-12/h4-6,8H,7H2,1-3H3,(H,13,14).
What are the key properties of 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine?
1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine has a molecular weight of 264.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 82939171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).