(E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine

C12H18N4O2 — CID 15665750

IUPAC(E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine
SMILESCC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1ccncc1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)9-14-11(8-16(17)18)15-10-4-6-13-7-5-10/h4-8,14H,9H2,1-3H3,(H,13,15)/b11-8+
InChIKeyDNNSCZYOGJENHD-DHZHZOJOSA-N
MW250.30 g/mol
LogP2.20
Rot. Bonds5

About (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine

(E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine (PubChem CID 15665750) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine
PubChem CID15665750
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine
SMILESCC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1ccncc1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)9-14-11(8-16(17)18)15-10-4-6-13-7-5-10/h4-8,14H,9H2,1-3H3,(H,13,15)/b11-8+
InChIKeyDNNSCZYOGJENHD-DHZHZOJOSA-N
XLogP2.20
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.20
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

(2S)-2-hydroxy-2-methyl-3-nitro-N-pyridin-4-ylpropanamide
CID 164680328
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
1-N'-[4-[(1R)-1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]phenyl]-1-N-[(4-fluorophenyl)methyl]-2-nitroethene-1,1-diamine
CID 139885415
1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea
CID 110748297
1-(2,2-dimethylpropyl)-3-pyridin-3-ylurea
CID 15665739
2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 4095205
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
(E)-N-(4-ethyl-3-nitrophenyl)-3-pyridin-4-ylprop-2-enamide
CID 39570883
1-(4-aminophenyl)-3-(2,2-dimethylpropyl)urea
CID 61167083
methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
CID 115233602
3,3-dimethyl-4-(pyridin-4-ylamino)butanoic acid
CID 115220231
methyl 2,2-dimethyl-3-oxo-3-(pyridin-4-ylamino)propanoate
CID 115174758

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine?
The IUPAC name of (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine (CID 15665750) is (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine?
The canonical SMILES for (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine is CC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1ccncc1.
What is the InChIKey of (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine?
The InChIKey is DNNSCZYOGJENHD-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2,3)9-14-11(8-16(17)18)15-10-4-6-13-7-5-10/h4-8,14H,9H2,1-3H3,(H,13,15)/b11-8+.
What are the key properties of (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine?
(E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine has a molecular weight of 250.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-(2,2-dimethylpropyl)-2-nitro-1-N'-pyridin-4-ylethene-1,1-diamine is sourced from PubChem (CID 15665750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).