N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide

C23H15N5O7 — CID 2840888

IUPACN-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide
SMILESO=C(Nc1cccc2ccccc12)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H15N5O7/c29-23(25-19-7-3-5-14-4-1-2-6-18(14)19)15-8-10-16(11-9-15)24-22-20(27(32)33)12-17(26(30)31)13-21(22)28(34)35/h1-13,24H,(H,25,29)
InChIKeyRRACZJGTAGNTOO-UHFFFAOYSA-N
MW473.40 g/mol
LogP5.56
Rot. Bonds7

About N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide

N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide (PubChem CID 2840888) has the molecular formula C23H15N5O7 and a molecular weight of 473.40 g/mol. Its IUPAC name is N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide
PubChem CID2840888
Molecular FormulaC23H15N5O7
Molecular Weight473.40 g/mol
Exact Mass473.10
IUPAC NameN-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide
SMILESO=C(Nc1cccc2ccccc12)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H15N5O7/c29-23(25-19-7-3-5-14-4-1-2-6-18(14)19)15-8-10-16(11-9-15)24-22-20(27(32)33)12-17(26(30)31)13-21(22)28(34)35/h1-13,24H,(H,25,29)
InChIKeyRRACZJGTAGNTOO-UHFFFAOYSA-N
XLogP5.56
TPSA170.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide?
The IUPAC name of N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide (CID 2840888) is N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide.
What is the SMILES notation for N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide?
The canonical SMILES for N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide is O=C(Nc1cccc2ccccc12)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide?
The InChIKey is RRACZJGTAGNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O7/c29-23(25-19-7-3-5-14-4-1-2-6-18(14)19)15-8-10-16(11-9-15)24-22-20(27(32)33)12-17(26(30)31)13-21(22)28(34)35/h1-13,24H,(H,25,29).
What are the key properties of N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide?
N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide has a molecular weight of 473.40 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide is sourced from PubChem (CID 2840888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).