N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine

C18H24N6O6 — CID 160851198

IUPACN-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine
SMILESNc1cccnc1NCC1OCCO1.O=[N+]([O-])c1cccnc1NCC1OCCO1
InChIInChI=1S/C9H11N3O4.C9H13N3O2/c13-12(14)7-2-1-3-10-9(7)11-6-8-15-4-5-16-8;10-7-2-1-3-11-9(7)12-6-8-13-4-5-14-8/h1-3,8H,4-6H2,(H,10,11);1-3,8H,4-6,10H2,(H,11,12)
InChIKeySJHAHGRCVUGTOB-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.22
Rot. Bonds7

About N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine

N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine (PubChem CID 160851198) has the molecular formula C18H24N6O6 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine.

Molecular Properties

Compound NameN-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine
PubChem CID160851198
Molecular FormulaC18H24N6O6
Molecular Weight420.43 g/mol
Exact Mass420.18
IUPAC NameN-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine
SMILESNc1cccnc1NCC1OCCO1.O=[N+]([O-])c1cccnc1NCC1OCCO1
InChIInChI=1S/C9H11N3O4.C9H13N3O2/c13-12(14)7-2-1-3-10-9(7)11-6-8-15-4-5-16-8;10-7-2-1-3-11-9(7)12-6-8-13-4-5-14-8/h1-3,8H,4-6H2,(H,10,11);1-3,8H,4-6,10H2,(H,11,12)
InChIKeySJHAHGRCVUGTOB-UHFFFAOYSA-N
XLogP1.22
TPSA155.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 62350491
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine
CID 158566145
N-(cyclopropylmethyl)-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 133441803
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306651
1-morpholin-4-yl-3-[(3-nitro-2-pyridinyl)amino]propan-1-one
CID 115577529
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine?
The IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine (CID 160851198) is N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine.
What is the SMILES notation for N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine?
The canonical SMILES for N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine is Nc1cccnc1NCC1OCCO1.O=[N+]([O-])c1cccnc1NCC1OCCO1.
What is the InChIKey of N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine?
The InChIKey is SJHAHGRCVUGTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4.C9H13N3O2/c13-12(14)7-2-1-3-10-9(7)11-6-8-15-4-5-16-8;10-7-2-1-3-11-9(7)12-6-8-13-4-5-14-8/h1-3,8H,4-6H2,(H,10,11);1-3,8H,4-6,10H2,(H,11,12).
What are the key properties of N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine?
N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine has a molecular weight of 420.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine is sourced from PubChem (CID 160851198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).