2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine

C12H17BrN4O2 — CID 104508299

IUPAC2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
SMILESCc1c([N+](=O)[O-])cnc(NC(C)(CN)C2CC2)c1Br
InChIInChI=1S/C12H17BrN4O2/c1-7-9(17(18)19)5-15-11(10(7)13)16-12(2,6-14)8-3-4-8/h5,8H,3-4,6,14H2,1-2H3,(H,15,16)
InChIKeyAAXUNKBNDALHHT-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.60
Rot. Bonds5

About 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine

2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine (PubChem CID 104508299) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
PubChem CID104508299
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
SMILESCc1c([N+](=O)[O-])cnc(NC(C)(CN)C2CC2)c1Br
InChIInChI=1S/C12H17BrN4O2/c1-7-9(17(18)19)5-15-11(10(7)13)16-12(2,6-14)8-3-4-8/h5,8H,3-4,6,14H2,1-2H3,(H,15,16)
InChIKeyAAXUNKBNDALHHT-UHFFFAOYSA-N
XLogP2.60
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-N-(5-chloro-3-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 115308283
2-cyclopropyl-2-N-(6-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 113283619
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508300
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415
3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
2-cyclopropyl-2-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 115553955

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine (CID 104508299) is 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine is Cc1c([N+](=O)[O-])cnc(NC(C)(CN)C2CC2)c1Br.
What is the InChIKey of 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine?
The InChIKey is AAXUNKBNDALHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-7-9(17(18)19)5-15-11(10(7)13)16-12(2,6-14)8-3-4-8/h5,8H,3-4,6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine?
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine has a molecular weight of 329.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine is sourced from PubChem (CID 104508299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).