3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid

C9H13N5O4 — CID 68711250

IUPAC3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
SMILESNc1nc(NCCCNC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4/c10-8-6(14(17)18)2-3-7(13-8)11-4-1-5-12-9(15)16/h2-3,12H,1,4-5H2,(H,15,16)(H3,10,11,13)
InChIKeyBXXZVHDZAINEAO-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.64
Rot. Bonds6

About 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid

3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid (PubChem CID 68711250) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
PubChem CID68711250
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
SMILESNc1nc(NCCCNC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4/c10-8-6(14(17)18)2-3-7(13-8)11-4-1-5-12-9(15)16/h2-3,12H,1,4-5H2,(H,15,16)(H3,10,11,13)
InChIKeyBXXZVHDZAINEAO-UHFFFAOYSA-N
XLogP0.64
TPSA143.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethoxy]acetamide
CID 106239517
1-[(6-amino-5-nitro-2-pyridinyl)amino]pentan-3-ol
CID 113497685
4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81066215
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436128
2-[1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81162036
6-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 106040897
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
3-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097286
6-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 79825482

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid?
The IUPAC name of 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid (CID 68711250) is 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid.
What is the SMILES notation for 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid?
The canonical SMILES for 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid is Nc1nc(NCCCNC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid?
The InChIKey is BXXZVHDZAINEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c10-8-6(14(17)18)2-3-7(13-8)11-4-1-5-12-9(15)16/h2-3,12H,1,4-5H2,(H,15,16)(H3,10,11,13).
What are the key properties of 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid?
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid has a molecular weight of 255.23 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid is sourced from PubChem (CID 68711250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).