N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide

C16H10N6O6 — CID 168765327

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1nc([N+](=O)[O-])cc([N+](=O)[O-])n1
InChIInChI=1S/C16H10N6O6/c23-12-6-5-9-3-1-2-4-10(9)11(12)8-17-20-16(24)15-18-13(21(25)26)7-14(19-15)22(27)28/h1-8,23H,(H,20,24)/b17-8+
InChIKeyPQKYJTXPLNYABT-CAOOACKPSA-N
MW382.29 g/mol
LogP1.92
Rot. Bonds5

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide (PubChem CID 168765327) has the molecular formula C16H10N6O6 and a molecular weight of 382.29 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide
PubChem CID168765327
Molecular FormulaC16H10N6O6
Molecular Weight382.29 g/mol
Exact Mass382.07
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1nc([N+](=O)[O-])cc([N+](=O)[O-])n1
InChIInChI=1S/C16H10N6O6/c23-12-6-5-9-3-1-2-4-10(9)11(12)8-17-20-16(24)15-18-13(21(25)26)7-14(19-15)22(27)28/h1-8,23H,(H,20,24)/b17-8+
InChIKeyPQKYJTXPLNYABT-CAOOACKPSA-N
XLogP1.92
TPSA173.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide (CID 168765327) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1nc([N+](=O)[O-])cc([N+](=O)[O-])n1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide?
The InChIKey is PQKYJTXPLNYABT-CAOOACKPSA-N. The full InChI is InChI=1S/C16H10N6O6/c23-12-6-5-9-3-1-2-4-10(9)11(12)8-17-20-16(24)15-18-13(21(25)26)7-14(19-15)22(27)28/h1-8,23H,(H,20,24)/b17-8+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide has a molecular weight of 382.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4,6-dinitropyrimidine-2-carboxamide is sourced from PubChem (CID 168765327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).