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

C12H17BrN4O2 — CID 104508181

IUPACN'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
SMILESCc1c([N+](=O)[O-])cnc(NCCCNC2CC2)c1Br
InChIInChI=1S/C12H17BrN4O2/c1-8-10(17(18)19)7-16-12(11(8)13)15-6-2-5-14-9-3-4-9/h7,9,14H,2-6H2,1H3,(H,15,16)
InChIKeyLOFAJSJITQYUCB-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.61
Rot. Bonds7

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

N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine (PubChem CID 104508181) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
PubChem CID104508181
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC NameN'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
SMILESCc1c([N+](=O)[O-])cnc(NCCCNC2CC2)c1Br
InChIInChI=1S/C12H17BrN4O2/c1-8-10(17(18)19)7-16-12(11(8)13)15-6-2-5-14-9-3-4-9/h7,9,14H,2-6H2,1H3,(H,15,16)
InChIKeyLOFAJSJITQYUCB-UHFFFAOYSA-N
XLogP2.61
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
CID 66278299
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 104576353
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
The IUPAC name of N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine (CID 104508181) is N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
The canonical SMILES for N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine is Cc1c([N+](=O)[O-])cnc(NCCCNC2CC2)c1Br.
What is the InChIKey of N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
The InChIKey is LOFAJSJITQYUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-8-10(17(18)19)7-16-12(11(8)13)15-6-2-5-14-9-3-4-9/h7,9,14H,2-6H2,1H3,(H,15,16).
What are the key properties of N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine has a molecular weight of 329.20 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine is sourced from PubChem (CID 104508181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).