(6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate

C18H11N3O7 — CID 167070761

IUPAC(6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate
SMILESO=c1c2cc3c(=O)n(Cc4ccccc4)c(=O)c3cc2c(=O)n1CO[N+](=O)[O-]
InChIInChI=1S/C18H11N3O7/c22-15-11-6-13-14(18(25)20(17(13)24)9-28-21(26)27)7-12(11)16(23)19(15)8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKDEMSXDDLMLEDK-UHFFFAOYSA-N
MW381.30 g/mol
LogP0.13
Rot. Bonds5

About (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate

(6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate (PubChem CID 167070761) has the molecular formula C18H11N3O7 and a molecular weight of 381.30 g/mol. Its IUPAC name is (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate.

Molecular Properties

Compound Name(6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate
PubChem CID167070761
Molecular FormulaC18H11N3O7
Molecular Weight381.30 g/mol
Exact Mass381.06
IUPAC Name(6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate
SMILESO=c1c2cc3c(=O)n(Cc4ccccc4)c(=O)c3cc2c(=O)n1CO[N+](=O)[O-]
InChIInChI=1S/C18H11N3O7/c22-15-11-6-13-14(18(25)20(17(13)24)9-28-21(26)27)7-12(11)16(23)19(15)8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKDEMSXDDLMLEDK-UHFFFAOYSA-N
XLogP0.13
TPSA130.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
[2-(1,3-dinitrooxypropan-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]methyl nitrate
CID 163300403
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
CID 102125042
9-benzyl-3,6-dinitrocarbazole
CID 5059102
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
5-benzyl-8-chlorophenanthridin-6-one
CID 71506154
10-benzyl-2-nitroacridin-9-one
CID 12751568
2-(1,4-dibenzyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetic acid
CID 134096545
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
phenylmethoxymethyl nitrate
CID 152715822
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate?
The IUPAC name of (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate (CID 167070761) is (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate.
What is the SMILES notation for (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate?
The canonical SMILES for (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate is O=c1c2cc3c(=O)n(Cc4ccccc4)c(=O)c3cc2c(=O)n1CO[N+](=O)[O-].
What is the InChIKey of (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate?
The InChIKey is KDEMSXDDLMLEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O7/c22-15-11-6-13-14(18(25)20(17(13)24)9-28-21(26)27)7-12(11)16(23)19(15)8-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate?
(6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate has a molecular weight of 381.30 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)methyl nitrate is sourced from PubChem (CID 167070761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).