N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide

C12H10N6O10 — CID 10157694

IUPACN,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide
SMILESO=[N+]([O-])C1=CC(CN(CC2C=C([N+](=O)[O-])C=C2[N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])=C1
InChIInChI=1S/C12H10N6O10/c19-14(20)9-1-7(11(3-9)16(23)24)5-13(18(27)28)6-8-2-10(15(21)22)4-12(8)17(25)26/h1-4,7-8H,5-6H2
InChIKeyHXNJUSAFCWEQRB-UHFFFAOYSA-N
MW398.24 g/mol
LogP0.38
Rot. Bonds9

About N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide

N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide (PubChem CID 10157694) has the molecular formula C12H10N6O10 and a molecular weight of 398.24 g/mol. Its IUPAC name is N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide.

Molecular Properties

Compound NameN,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide
PubChem CID10157694
Molecular FormulaC12H10N6O10
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC NameN,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide
SMILESO=[N+]([O-])C1=CC(CN(CC2C=C([N+](=O)[O-])C=C2[N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])=C1
InChIInChI=1S/C12H10N6O10/c19-14(20)9-1-7(11(3-9)16(23)24)5-13(18(27)28)6-8-2-10(15(21)22)4-12(8)17(25)26/h1-4,7-8H,5-6H2
InChIKeyHXNJUSAFCWEQRB-UHFFFAOYSA-N
XLogP0.38
TPSA218.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[(2R)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
CID 59782248
1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
CID 59782249
2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one
CID 70459800
1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene
CID 150593563
6-diazo-2,4-dinitrocyclohexa-2,4-dien-1-ol
CID 22321033
2-bromo-1-hydroxy-6-methyl-4-nitro-2H-pyridine
CID 144511648
1-(2,4,6-trinitrocyclohexa-2,4-dien-1-yl)butan-2-one
CID 135052819
6-nitro-3aH-benzotriazole
CID 53400542
N,N-bis(prop-2-enyl)nitramide
CID 87928806
7-nitro-4aH-quinolin-2-one
CID 74029554
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one
CID 134124134
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide?
The IUPAC name of N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide (CID 10157694) is N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide.
What is the SMILES notation for N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide?
The canonical SMILES for N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide is O=[N+]([O-])C1=CC(CN(CC2C=C([N+](=O)[O-])C=C2[N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])=C1.
What is the InChIKey of N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide?
The InChIKey is HXNJUSAFCWEQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O10/c19-14(20)9-1-7(11(3-9)16(23)24)5-13(18(27)28)6-8-2-10(15(21)22)4-12(8)17(25)26/h1-4,7-8H,5-6H2.
What are the key properties of N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide?
N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide has a molecular weight of 398.24 g/mol, XLogP of 0.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide is sourced from PubChem (CID 10157694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).