7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

C18H13N5O5 — CID 6889893

IUPAC7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc([N+](=O)[O-])c3)c(=O)[nH]c12
InChIInChI=1S/C18H13N5O5/c1-28-12-5-6-13-14(8-12)20-16-15(13)21-18(25)22(17(16)24)19-9-10-3-2-4-11(7-10)23(26)27/h2-9,20H,1H3,(H,21,25)/b19-9+
InChIKeyMMKBSYVNTIPKKN-DJKKODMXSA-N
MW379.33 g/mol
LogP1.97
Rot. Bonds4

About 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione

7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (PubChem CID 6889893) has the molecular formula C18H13N5O5 and a molecular weight of 379.33 g/mol. Its IUPAC name is 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
PubChem CID6889893
Molecular FormulaC18H13N5O5
Molecular Weight379.33 g/mol
Exact Mass379.09
IUPAC Name7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
SMILESCOc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc([N+](=O)[O-])c3)c(=O)[nH]c12
InChIInChI=1S/C18H13N5O5/c1-28-12-5-6-13-14(8-12)20-16-15(13)21-18(25)22(17(16)24)19-9-10-3-2-4-11(7-10)23(26)27/h2-9,20H,1H3,(H,21,25)/b19-9+
InChIKeyMMKBSYVNTIPKKN-DJKKODMXSA-N
XLogP1.97
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione (CID 6889893) is 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc([N+](=O)[O-])c3)c(=O)[nH]c12.
What is the InChIKey of 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
The InChIKey is MMKBSYVNTIPKKN-DJKKODMXSA-N. The full InChI is InChI=1S/C18H13N5O5/c1-28-12-5-6-13-14(8-12)20-16-15(13)21-18(25)22(17(16)24)19-9-10-3-2-4-11(7-10)23(26)27/h2-9,20H,1H3,(H,21,25)/b19-9+.
What are the key properties of 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione?
7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione has a molecular weight of 379.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(E)-(3-nitrophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 6889893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).